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

C51H58N12O8S2 — CID 159029596

IUPAC5-[4-[5-(cyclohexylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[4-[5-(cyclohexylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C)c(C(=O)NC3CCCCC3)s2)c(-c2cncc(C(=O)O)c2)cn1.CCNC(=O)Nc1cc(-c2nc(C)c(C(=O)NC3CCCCC3)s2)c(-c2cncc(C(=O)OC)c2)cn1
InChIInChI=1S/C26H30N6O4S.C25H28N6O4S/c1-4-28-26(35)32-21-11-19(20(14-29-21)16-10-17(13-27-12-16)25(34)36-3)24-30-15(2)22(37-24)23(33)31-18-8-6-5-7-9-18;1-3-27-25(35)31-20-10-18(19(13-28-20)15-9-16(24(33)34)12-26-11-15)23-29-14(2)21(36-23)22(32)30-17-7-5-4-6-8-17/h10-14,18H,4-9H2,1-3H3,(H,31,33)(H2,28,29,32,35);9-13,17H,3-8H2,1-2H3,(H,30,32)(H,33,34)(H2,27,28,31,35)
InChIKeyJUSDDPVXECQSNM-UHFFFAOYSA-N
MW1031.23 g/mol
LogP9.04
Rot. Bonds14

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

5-[4-[5-(cyclohexylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[4-[5-(cyclohexylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 159029596) has the molecular formula C51H58N12O8S2 and a molecular weight of 1031.23 g/mol. Its IUPAC name is 5-[4-[5-(cyclohexylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[4-[5-(cyclohexylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name5-[4-[5-(cyclohexylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[4-[5-(cyclohexylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate
PubChem CID159029596
Molecular FormulaC51H58N12O8S2
Molecular Weight1031.23 g/mol
Exact Mass1030.39
IUPAC Name5-[4-[5-(cyclohexylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[4-[5-(cyclohexylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate
SMILESCCNC(=O)Nc1cc(-c2nc(C)c(C(=O)NC3CCCCC3)s2)c(-c2cncc(C(=O)O)c2)cn1.CCNC(=O)Nc1cc(-c2nc(C)c(C(=O)NC3CCCCC3)s2)c(-c2cncc(C(=O)OC)c2)cn1
InChIInChI=1S/C26H30N6O4S.C25H28N6O4S/c1-4-28-26(35)32-21-11-19(20(14-29-21)16-10-17(13-27-12-16)25(34)36-3)24-30-15(2)22(37-24)23(33)31-18-8-6-5-7-9-18;1-3-27-25(35)31-20-10-18(19(13-28-20)15-9-16(24(33)34)12-26-11-15)23-29-14(2)21(36-23)22(32)30-17-7-5-4-6-8-17/h10-14,18H,4-9H2,1-3H3,(H,31,33)(H2,28,29,32,35);9-13,17H,3-8H2,1-2H3,(H,30,32)(H,33,34)(H2,27,28,31,35)
InChIKeyJUSDDPVXECQSNM-UHFFFAOYSA-N
XLogP9.04
TPSA281.40 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001031.23
LogP ≤ 59.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[5-(cyclohexylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[4-[5-(cyclohexylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of 5-[4-[5-(cyclohexylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[4-[5-(cyclohexylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate (CID 159029596) is 5-[4-[5-(cyclohexylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[4-[5-(cyclohexylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for 5-[4-[5-(cyclohexylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[4-[5-(cyclohexylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for 5-[4-[5-(cyclohexylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[4-[5-(cyclohexylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate is CCNC(=O)Nc1cc(-c2nc(C)c(C(=O)NC3CCCCC3)s2)c(-c2cncc(C(=O)O)c2)cn1.CCNC(=O)Nc1cc(-c2nc(C)c(C(=O)NC3CCCCC3)s2)c(-c2cncc(C(=O)OC)c2)cn1.
What is the InChIKey of 5-[4-[5-(cyclohexylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[4-[5-(cyclohexylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is JUSDDPVXECQSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O4S.C25H28N6O4S/c1-4-28-26(35)32-21-11-19(20(14-29-21)16-10-17(13-27-12-16)25(34)36-3)24-30-15(2)22(37-24)23(33)31-18-8-6-5-7-9-18;1-3-27-25(35)31-20-10-18(19(13-28-20)15-9-16(24(33)34)12-26-11-15)23-29-14(2)21(36-23)22(32)30-17-7-5-4-6-8-17/h10-14,18H,4-9H2,1-3H3,(H,31,33)(H2,28,29,32,35);9-13,17H,3-8H2,1-2H3,(H,30,32)(H,33,34)(H2,27,28,31,35).
What are the key properties of 5-[4-[5-(cyclohexylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[4-[5-(cyclohexylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate?
5-[4-[5-(cyclohexylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[4-[5-(cyclohexylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 1031.23 g/mol, XLogP of 9.04, 14 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[5-(cyclohexylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylic acid;methyl 5-[4-[5-(cyclohexylcarbamoyl)-4-methyl-1,3-thiazol-2-yl]-6-(ethylcarbamoylamino)-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 159029596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).