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

C17H17ClN4O4S — CID 87230148

IUPAC2-[5-chloro-2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)Nc2ccncc2C(=O)C2CCCC2)sc1Cl
InChIInChI=1S/C17H17ClN4O4S/c18-15-12(7-13(23)24)21-17(27-15)22-16(26)20-11-5-6-19-8-10(11)14(25)9-3-1-2-4-9/h5-6,8-9H,1-4,7H2,(H,23,24)(H2,19,20,21,22,26)
InChIKeyRLIQJFWEOGTXIC-UHFFFAOYSA-N
MW408.87 g/mol
LogP3.84
Rot. Bonds6

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

2-[5-chloro-2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 87230148) has the molecular formula C17H17ClN4O4S and a molecular weight of 408.87 g/mol. Its IUPAC name is 2-[5-chloro-2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
PubChem CID87230148
Molecular FormulaC17H17ClN4O4S
Molecular Weight408.87 g/mol
Exact Mass408.07
IUPAC Name2-[5-chloro-2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1nc(NC(=O)Nc2ccncc2C(=O)C2CCCC2)sc1Cl
InChIInChI=1S/C17H17ClN4O4S/c18-15-12(7-13(23)24)21-17(27-15)22-16(26)20-11-5-6-19-8-10(11)14(25)9-3-1-2-4-9/h5-6,8-9H,1-4,7H2,(H,23,24)(H2,19,20,21,22,26)
InChIKeyRLIQJFWEOGTXIC-UHFFFAOYSA-N
XLogP3.84
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.87
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[5-chloro-2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid (CID 87230148) is 2-[5-chloro-2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[5-chloro-2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[5-chloro-2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1nc(NC(=O)Nc2ccncc2C(=O)C2CCCC2)sc1Cl.
What is the InChIKey of 2-[5-chloro-2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is RLIQJFWEOGTXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O4S/c18-15-12(7-13(23)24)21-17(27-15)22-16(26)20-11-5-6-19-8-10(11)14(25)9-3-1-2-4-9/h5-6,8-9H,1-4,7H2,(H,23,24)(H2,19,20,21,22,26).
What are the key properties of 2-[5-chloro-2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid?
2-[5-chloro-2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 408.87 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[[3-(cyclopentanecarbonyl)-4-pyridinyl]carbamoylamino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 87230148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).