2-[2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid

C18H20N4O4S2 — CID 87229817

IUPAC2-[2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESCSc1sc(NC(=O)Nc2ncccc2C(=O)C2CCCC2)nc1CC(=O)O
InChIInChI=1S/C18H20N4O4S2/c1-27-16-12(9-13(23)24)20-18(28-16)22-17(26)21-15-11(7-4-8-19-15)14(25)10-5-2-3-6-10/h4,7-8,10H,2-3,5-6,9H2,1H3,(H,23,24)(H2,19,20,21,22,26)
InChIKeyMUENXWMTFVBFQS-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.90
Rot. Bonds7

About 2-[2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid

2-[2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid (PubChem CID 87229817) has the molecular formula C18H20N4O4S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-[2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid
PubChem CID87229817
Molecular FormulaC18H20N4O4S2
Molecular Weight420.52 g/mol
Exact Mass420.09
IUPAC Name2-[2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid
SMILESCSc1sc(NC(=O)Nc2ncccc2C(=O)C2CCCC2)nc1CC(=O)O
InChIInChI=1S/C18H20N4O4S2/c1-27-16-12(9-13(23)24)20-18(28-16)22-17(26)21-15-11(7-4-8-19-15)14(25)10-5-2-3-6-10/h4,7-8,10H,2-3,5-6,9H2,1H3,(H,23,24)(H2,19,20,21,22,26)
InChIKeyMUENXWMTFVBFQS-UHFFFAOYSA-N
XLogP3.90
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid (CID 87229817) is 2-[2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid is CSc1sc(NC(=O)Nc2ncccc2C(=O)C2CCCC2)nc1CC(=O)O.
What is the InChIKey of 2-[2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid?
The InChIKey is MUENXWMTFVBFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O4S2/c1-27-16-12(9-13(23)24)20-18(28-16)22-17(26)21-15-11(7-4-8-19-15)14(25)10-5-2-3-6-10/h4,7-8,10H,2-3,5-6,9H2,1H3,(H,23,24)(H2,19,20,21,22,26).
What are the key properties of 2-[2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid?
2-[2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid has a molecular weight of 420.52 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(cyclopentanecarbonyl)-2-pyridinyl]carbamoylamino]-5-methylsulfanyl-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87229817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).