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

C38H36N12O8S4 — CID 87417318

IUPAC2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc(C(=O)O)c(Sc2ncc[nH]2)s1)Nc1cnccc1C(=O)C1CCCC1.O=C(Nc1nc(C(=O)O)c(Sc2ncc[nH]2)s1)Nc1ncccc1C(=O)C1CCCC1
InChIInChI=1S/2C19H18N6O4S2/c26-13(10-4-1-2-5-10)11-6-3-7-20-14(11)24-17(29)25-19-23-12(15(27)28)16(31-19)30-18-21-8-9-22-18;26-14(10-3-1-2-4-10)11-5-6-20-9-12(11)23-17(29)25-19-24-13(15(27)28)16(31-19)30-18-21-7-8-22-18/h3,6-10H,1-2,4-5H2,(H,21,22)(H,27,28)(H2,20,23,24,25,29);5-10H,1-4H2,(H,21,22)(H,27,28)(H2,23,24,25,29)
InChIKeyLTEFSMJZVWLWLI-UHFFFAOYSA-N
MW917.05 g/mol
LogP8.26
Rot. Bonds14

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

2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 87417318) has the molecular formula C38H36N12O8S4 and a molecular weight of 917.05 g/mol. Its IUPAC name is 2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-4-carboxylic acid
PubChem CID87417318
Molecular FormulaC38H36N12O8S4
Molecular Weight917.05 g/mol
Exact Mass916.17
IUPAC Name2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-4-carboxylic acid
SMILESO=C(Nc1nc(C(=O)O)c(Sc2ncc[nH]2)s1)Nc1cnccc1C(=O)C1CCCC1.O=C(Nc1nc(C(=O)O)c(Sc2ncc[nH]2)s1)Nc1ncccc1C(=O)C1CCCC1
InChIInChI=1S/2C19H18N6O4S2/c26-13(10-4-1-2-5-10)11-6-3-7-20-14(11)24-17(29)25-19-23-12(15(27)28)16(31-19)30-18-21-8-9-22-18;26-14(10-3-1-2-4-10)11-5-6-20-9-12(11)23-17(29)25-19-24-13(15(27)28)16(31-19)30-18-21-7-8-22-18/h3,6-10H,1-2,4-5H2,(H,21,22)(H,27,28)(H2,20,23,24,25,29);5-10H,1-4H2,(H,21,22)(H,27,28)(H2,23,24,25,29)
InChIKeyLTEFSMJZVWLWLI-UHFFFAOYSA-N
XLogP8.26
TPSA299.92 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500917.05
LogP ≤ 58.26
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-4-carboxylic acid (CID 87417318) is 2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-4-carboxylic acid is O=C(Nc1nc(C(=O)O)c(Sc2ncc[nH]2)s1)Nc1cnccc1C(=O)C1CCCC1.O=C(Nc1nc(C(=O)O)c(Sc2ncc[nH]2)s1)Nc1ncccc1C(=O)C1CCCC1.
What is the InChIKey of 2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is LTEFSMJZVWLWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H18N6O4S2/c26-13(10-4-1-2-5-10)11-6-3-7-20-14(11)24-17(29)25-19-23-12(15(27)28)16(31-19)30-18-21-8-9-22-18;26-14(10-3-1-2-4-10)11-5-6-20-9-12(11)23-17(29)25-19-24-13(15(27)28)16(31-19)30-18-21-7-8-22-18/h3,6-10H,1-2,4-5H2,(H,21,22)(H,27,28)(H2,20,23,24,25,29);5-10H,1-4H2,(H,21,22)(H,27,28)(H2,23,24,25,29).
What are the key properties of 2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-4-carboxylic acid?
2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 917.05 g/mol, XLogP of 8.26, 14 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-4-carboxylic acid;2-[[4-(cyclopentanecarbonyl)-3-pyridinyl]carbamoylamino]-5-(1H-imidazol-2-ylsulfanyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 87417318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).