[5-[3-[(5-chloro-1,3-thiazol-2-yl)amino]-1-cyclopentyl-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamic acid

C17H17ClN4O3S — CID 173075918

IUPAC[5-[3-[(5-chloro-1,3-thiazol-2-yl)amino]-1-cyclopentyl-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamic acid
SMILESO=C(O)Nc1ccc(C(=CC2CCCC2)C(=O)Nc2ncc(Cl)s2)cn1
InChIInChI=1S/C17H17ClN4O3S/c18-13-9-20-16(26-13)22-15(23)12(7-10-3-1-2-4-10)11-5-6-14(19-8-11)21-17(24)25/h5-10H,1-4H2,(H,19,21)(H,24,25)(H,20,22,23)
InChIKeyZNZIIAPOXKXVGP-UHFFFAOYSA-N
MW392.87 g/mol
LogP4.49
Rot. Bonds5

About [5-[3-[(5-chloro-1,3-thiazol-2-yl)amino]-1-cyclopentyl-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamic acid

[5-[3-[(5-chloro-1,3-thiazol-2-yl)amino]-1-cyclopentyl-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamic acid (PubChem CID 173075918) has the molecular formula C17H17ClN4O3S and a molecular weight of 392.87 g/mol. Its IUPAC name is [5-[3-[(5-chloro-1,3-thiazol-2-yl)amino]-1-cyclopentyl-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[5-[3-[(5-chloro-1,3-thiazol-2-yl)amino]-1-cyclopentyl-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamic acid
PubChem CID173075918
Molecular FormulaC17H17ClN4O3S
Molecular Weight392.87 g/mol
Exact Mass392.07
IUPAC Name[5-[3-[(5-chloro-1,3-thiazol-2-yl)amino]-1-cyclopentyl-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamic acid
SMILESO=C(O)Nc1ccc(C(=CC2CCCC2)C(=O)Nc2ncc(Cl)s2)cn1
InChIInChI=1S/C17H17ClN4O3S/c18-13-9-20-16(26-13)22-15(23)12(7-10-3-1-2-4-10)11-5-6-14(19-8-11)21-17(24)25/h5-10H,1-4H2,(H,19,21)(H,24,25)(H,20,22,23)
InChIKeyZNZIIAPOXKXVGP-UHFFFAOYSA-N
XLogP4.49
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.87
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[5-[3-[(5-chloro-1,3-thiazol-2-yl)amino]-2-cyclopentyl-3-oxoprop-1-enyl]-2-pyridinyl]carbamic acid
CID 173075919
(E)-2-(5-chloro-6-methylsulfinyl-3-pyridinyl)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclopentylprop-2-enamide
CID 10477775
(E)-3-cyclopentyl-2-[6-(methylamino)-3-pyridinyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 10359163
(E)-3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 142933322
N-(5-bromo-1,3-thiazol-2-yl)-3-cyclopentyl-2-(6-methylsulfanyl-3-pyridinyl)prop-2-enamide
CID 91442219
CID 87419485
CID 87419485
(E)-3-cyclopentyl-2-[6-(methanesulfonamido)-3-pyridinyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 11741248
3-cyclopentyl-N-(5-fluoro-1,3-thiazol-2-yl)-2-(6-methylsulfonyl-3-pyridinyl)prop-2-enamide
CID 90794078
3-cyclopentyl-2-(6-cyclopropylsulfonyl-3-pyridinyl)-N-(5-fluoro-1,3-thiazol-2-yl)prop-2-enamide
CID 85122297
3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 91341147
(E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptyl-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 87417274
(E)-3-cyclopentyl-N-(1,3-thiazol-2-yl)-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enamide
CID 10067480

Frequently Asked Questions

What is the IUPAC name of [5-[3-[(5-chloro-1,3-thiazol-2-yl)amino]-1-cyclopentyl-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamic acid?
The IUPAC name of [5-[3-[(5-chloro-1,3-thiazol-2-yl)amino]-1-cyclopentyl-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamic acid (CID 173075918) is [5-[3-[(5-chloro-1,3-thiazol-2-yl)amino]-1-cyclopentyl-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamic acid.
What is the SMILES notation for [5-[3-[(5-chloro-1,3-thiazol-2-yl)amino]-1-cyclopentyl-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamic acid?
The canonical SMILES for [5-[3-[(5-chloro-1,3-thiazol-2-yl)amino]-1-cyclopentyl-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamic acid is O=C(O)Nc1ccc(C(=CC2CCCC2)C(=O)Nc2ncc(Cl)s2)cn1.
What is the InChIKey of [5-[3-[(5-chloro-1,3-thiazol-2-yl)amino]-1-cyclopentyl-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamic acid?
The InChIKey is ZNZIIAPOXKXVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3S/c18-13-9-20-16(26-13)22-15(23)12(7-10-3-1-2-4-10)11-5-6-14(19-8-11)21-17(24)25/h5-10H,1-4H2,(H,19,21)(H,24,25)(H,20,22,23).
What are the key properties of [5-[3-[(5-chloro-1,3-thiazol-2-yl)amino]-1-cyclopentyl-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamic acid?
[5-[3-[(5-chloro-1,3-thiazol-2-yl)amino]-1-cyclopentyl-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamic acid has a molecular weight of 392.87 g/mol, XLogP of 4.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-[(5-chloro-1,3-thiazol-2-yl)amino]-1-cyclopentyl-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 173075918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).