2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid

C34H36N8O8S4 — CID 87417224

IUPAC2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid
SMILESCSc1sc(NC(=O)Nc2ccncc2C(=O)C2CCCC2)nc1C(=O)O.CSc1sc(NC(=O)Nc2cnccc2C(=O)C2CCCC2)nc1C(=O)O
InChIInChI=1S/2C17H18N4O4S2/c1-26-15-12(14(23)24)20-17(27-15)21-16(25)19-11-6-7-18-8-10(11)13(22)9-4-2-3-5-9;1-26-15-12(14(23)24)20-17(27-15)21-16(25)19-11-8-18-7-6-10(11)13(22)9-4-2-3-5-9/h6-9H,2-5H2,1H3,(H,23,24)(H2,18,19,20,21,25);6-9H,2-5H2,1H3,(H,23,24)(H2,19,20,21,25)
InChIKeyLTJZNVOZPJIJFW-UHFFFAOYSA-N
MW812.98 g/mol
LogP7.95
Rot. Bonds12

About 2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid

2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid (PubChem CID 87417224) has the molecular formula C34H36N8O8S4 and a molecular weight of 812.98 g/mol. Its IUPAC name is 2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid
PubChem CID87417224
Molecular FormulaC34H36N8O8S4
Molecular Weight812.98 g/mol
Exact Mass812.15
IUPAC Name2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid
SMILESCSc1sc(NC(=O)Nc2ccncc2C(=O)C2CCCC2)nc1C(=O)O.CSc1sc(NC(=O)Nc2cnccc2C(=O)C2CCCC2)nc1C(=O)O
InChIInChI=1S/2C17H18N4O4S2/c1-26-15-12(14(23)24)20-17(27-15)21-16(25)19-11-6-7-18-8-10(11)13(22)9-4-2-3-5-9;1-26-15-12(14(23)24)20-17(27-15)21-16(25)19-11-8-18-7-6-10(11)13(22)9-4-2-3-5-9/h6-9H,2-5H2,1H3,(H,23,24)(H2,18,19,20,21,25);6-9H,2-5H2,1H3,(H,23,24)(H2,19,20,21,25)
InChIKeyLTJZNVOZPJIJFW-UHFFFAOYSA-N
XLogP7.95
TPSA242.56 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500812.98
LogP ≤ 57.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-pyridin-2-ylsulfanyl-1,3-thiazole-4-carboxylic acid
CID 87230220
2-[5-chloro-2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
CID 87230148
1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[5-(1H-imidazol-2-ylsulfanyl)-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]urea
CID 87230451
1-[5-chloro-4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]-3-[4-(cyclopentanecarbonyl)-3-pyridinyl]urea
CID 87229903
2-[[2-(cyclopentanecarbonyl)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid
CID 87230424
1-[3-(cyclopentanecarbonyl)-4-pyridinyl]-3-[4-(methanesulfonamidomethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea
CID 87231056
1-[4-(cyclopentanecarbonyl)-3-pyridinyl]-3-[4-(phenylsulfanylmethyl)-5-pyridin-2-ylsulfonyl-1,3-thiazol-2-yl]urea
CID 87230398
2-[2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-(2H-tetrazol-5-ylsulfonyl)-1,3-thiazol-4-yl]acetic acid
CID 87230001
1-[2-(cyclopentanecarbonyl)-4-methylphenyl]-3-[4-(methanesulfonamidomethyl)-5-methylsulfanyl-1,3-thiazol-2-yl]urea
CID 87230531
2-[[2-(cyclopentanecarbonyl)-4-(dimethylamino)phenyl]carbamoylamino]-5-pyridin-2-ylsulfonyl-1,3-thiazole-4-carboxylic acid
CID 87229872
2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-7-carboxylic acid
CID 87231951
2-[[2-[[2-(cyclopentanecarbonyl)-4-methylphenyl]carbamoylamino]-1,3-thiazol-5-yl]sulfanyl]pyridine-3-carboxylic acid
CID 59732810

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid (CID 87417224) is 2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid is CSc1sc(NC(=O)Nc2ccncc2C(=O)C2CCCC2)nc1C(=O)O.CSc1sc(NC(=O)Nc2cnccc2C(=O)C2CCCC2)nc1C(=O)O.
What is the InChIKey of 2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is LTJZNVOZPJIJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H18N4O4S2/c1-26-15-12(14(23)24)20-17(27-15)21-16(25)19-11-6-7-18-8-10(11)13(22)9-4-2-3-5-9;1-26-15-12(14(23)24)20-17(27-15)21-16(25)19-11-8-18-7-6-10(11)13(22)9-4-2-3-5-9/h6-9H,2-5H2,1H3,(H,23,24)(H2,18,19,20,21,25);6-9H,2-5H2,1H3,(H,23,24)(H2,19,20,21,25).
What are the key properties of 2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid?
2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 812.98 g/mol, XLogP of 7.95, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 87417224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).