5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate

C51H60N14O10S2 — CID 158727383

IUPAC5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C)c(C(=O)NCCN3CCOCC3)s2)c(-c2cncc(C(=O)O)c2)cn1.CCNC(=O)Nc1cc(-c2nc(C)c(C(=O)NCCN3CCOCC3)s2)c(-c2cncc(C(=O)OC)c2)cn1
InChIInChI=1S/C26H31N7O5S.C25H29N7O5S/c1-4-28-26(36)32-21-12-19(20(15-30-21)17-11-18(14-27-13-17)25(35)37-3)24-31-16(2)22(39-24)23(34)29-5-6-33-7-9-38-10-8-33;1-3-27-25(36)31-20-11-18(19(14-29-20)16-10-17(24(34)35)13-26-12-16)23-30-15(2)21(38-23)22(33)28-4-5-32-6-8-37-9-7-32/h11-15H,4-10H2,1-3H3,(H,29,34)(H2,28,30,32,36);10-14H,3-9H2,1-2H3,(H,28,33)(H,34,35)(H2,27,29,31,36)
InChIKeyIKRHFXSGFKQEIU-UHFFFAOYSA-N
MW1093.26 g/mol
LogP5.04
Rot. Bonds18

About 5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate

5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 158727383) has the molecular formula C51H60N14O10S2 and a molecular weight of 1093.26 g/mol. Its IUPAC name is 5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
PubChem CID158727383
Molecular FormulaC51H60N14O10S2
Molecular Weight1093.26 g/mol
Exact Mass1092.41
IUPAC Name5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C)c(C(=O)NCCN3CCOCC3)s2)c(-c2cncc(C(=O)O)c2)cn1.CCNC(=O)Nc1cc(-c2nc(C)c(C(=O)NCCN3CCOCC3)s2)c(-c2cncc(C(=O)OC)c2)cn1
InChIInChI=1S/C26H31N7O5S.C25H29N7O5S/c1-4-28-26(36)32-21-12-19(20(15-30-21)17-11-18(14-27-13-17)25(35)37-3)24-31-16(2)22(39-24)23(34)29-5-6-33-7-9-38-10-8-33;1-3-27-25(36)31-20-11-18(19(14-29-20)16-10-17(24(34)35)13-26-12-16)23-30-15(2)21(38-23)22(33)28-4-5-32-6-8-37-9-7-32/h11-15H,4-10H2,1-3H3,(H,29,34)(H2,28,30,32,36);10-14H,3-9H2,1-2H3,(H,28,33)(H,34,35)(H2,27,29,31,36)
InChIKeyIKRHFXSGFKQEIU-UHFFFAOYSA-N
XLogP5.04
TPSA306.34 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001093.26
LogP ≤ 55.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Analyze 5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate with MolForge

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Related Compounds

5-[6-(Ethylcarbamoylamino)-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-3-pyridinyl]-6-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)pyridine-3-carboxylic acid
CID 145980410
Methyl 5-[6-(ethylcarbamoylamino)-4-[5-[(2-methoxyethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-3-yl]pyridine-3-carboxylate
CID 67057168
Methyl 2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)-4-[5-[(2-methoxyethylamino)methyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
CID 67057170
Methyl 5-[6-(ethylcarbamoylamino)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridin-3-yl]pyridine-3-carboxylate
CID 67057182
Methyl 2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)-4-[5-(2-methoxyethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
CID 67057183
Methyl 6'-(3-ethylureido)-4'-(5-(2-morpholinoethylcarbamoyl)-4-(trifluoromethyl)thiazol-2-yl)-3,3'-bipyridine-5-carboxylate
CID 67057189
Methyl 2-(ethylcarbamoylamino)-5-(5-methoxycarbonyl-3-pyridinyl)-4-[5-(2-morpholin-4-ylethylcarbamoyl)-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
CID 67057190
2-(4-Methylpiperazin-1-yl)ethyl 2-(ethylcarbamoylamino)-5-[2-[2-(4-methylpiperazin-1-yl)ethoxy]-5-[2-(4-methylpiperazin-1-yl)ethoxycarbonyl]-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
CID 67057208
4'-(5-(Cyclohexylcarbamoyl)-4-(trifluoromethyl)thiazol-2-yl)-6'-(3-ethylureido)-3,3'-bipyridine-5-carboxylic acid
CID 67057215
2-Morpholin-4-ylethyl 2-(ethylcarbamoylamino)-5-[2-(2-morpholin-4-ylethoxy)-5-(2-morpholin-4-ylethoxycarbonyl)-3-pyridinyl]-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylate
CID 67057223
Methyl 4'-(5-(cyclohexylcarbamoyl)-4-(trifluoromethyl)thiazol-2-yl)-6'-(3-ethylureido)-3,3'-bipyridine-5-carboxylate
CID 67057231
5-(5-Carboxy-3-pyridinyl)-2-(ethylcarbamoylamino)-4-[5-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]pyridine-3-carboxylic acid
CID 67057254

Frequently Asked Questions

What is the IUPAC name of 5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of 5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate (CID 158727383) is 5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for 5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for 5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is CCNC(=O)Nc1cc(-c2nc(C)c(C(=O)NCCN3CCOCC3)s2)c(-c2cncc(C(=O)O)c2)cn1.CCNC(=O)Nc1cc(-c2nc(C)c(C(=O)NCCN3CCOCC3)s2)c(-c2cncc(C(=O)OC)c2)cn1.
What is the InChIKey of 5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is IKRHFXSGFKQEIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O5S.C25H29N7O5S/c1-4-28-26(36)32-21-12-19(20(15-30-21)17-11-18(14-27-13-17)25(35)37-3)24-31-16(2)22(39-24)23(34)29-5-6-33-7-9-38-10-8-33;1-3-27-25(36)31-20-11-18(19(14-29-20)16-10-17(24(34)35)13-26-12-16)23-30-15(2)21(38-23)22(33)28-4-5-32-6-8-37-9-7-32/h11-15H,4-10H2,1-3H3,(H,29,34)(H2,28,30,32,36);10-14H,3-9H2,1-2H3,(H,28,33)(H,34,35)(H2,27,29,31,36).
What are the key properties of 5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate?
5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 1093.26 g/mol, XLogP of 5.04, 18 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[6-(ethylcarbamoylamino)-4-[4-methyl-5-(2-morpholin-4-ylethylcarbamoyl)-1,3-thiazol-2-yl]-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 158727383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).