2-[3-chloro-4-(5-methyltetrazol-1-yl)phenyl]-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide

C19H19ClN6OS — CID 91240110

IUPAC2-[3-chloro-4-(5-methyltetrazol-1-yl)phenyl]-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1nnnn1-c1ccc(C(=CC2CCCC2)C(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C19H19ClN6OS/c1-12-23-24-25-26(12)17-7-6-14(11-16(17)20)15(10-13-4-2-3-5-13)18(27)22-19-21-8-9-28-19/h6-11,13H,2-5H2,1H3,(H,21,22,27)
InChIKeyVLMUMBDJCAPBLI-UHFFFAOYSA-N
MW414.92 g/mol
LogP4.29
Rot. Bonds5

About 2-[3-chloro-4-(5-methyltetrazol-1-yl)phenyl]-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide

2-[3-chloro-4-(5-methyltetrazol-1-yl)phenyl]-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 91240110) has the molecular formula C19H19ClN6OS and a molecular weight of 414.92 g/mol. Its IUPAC name is 2-[3-chloro-4-(5-methyltetrazol-1-yl)phenyl]-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-[3-chloro-4-(5-methyltetrazol-1-yl)phenyl]-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID91240110
Molecular FormulaC19H19ClN6OS
Molecular Weight414.92 g/mol
Exact Mass414.10
IUPAC Name2-[3-chloro-4-(5-methyltetrazol-1-yl)phenyl]-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCc1nnnn1-c1ccc(C(=CC2CCCC2)C(=O)Nc2nccs2)cc1Cl
InChIInChI=1S/C19H19ClN6OS/c1-12-23-24-25-26(12)17-7-6-14(11-16(17)20)15(10-13-4-2-3-5-13)18(27)22-19-21-8-9-28-19/h6-11,13H,2-5H2,1H3,(H,21,22,27)
InChIKeyVLMUMBDJCAPBLI-UHFFFAOYSA-N
XLogP4.29
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(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-2-[6-(methylamino)-3-pyridinyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 10359163
2-(5-chloro-6-propylsulfinyl-3-pyridinyl)-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 85153860
3-cyclopentyl-2-(6-ethylsulfonyl-3-pyridinyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 91341147
(E)-3-cyclopentyl-2-[6-(methanesulfonamido)-3-pyridinyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 11741248
methyl 3-cyclopentyl-2-[3-methylsulfonyl-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoate
CID 67488140
(E)-3-cyclopentyl-N-(1,3-thiazol-2-yl)-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enamide
CID 10067480
(Z)-2-(1-benzothiophen-2-yl)-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 10066738
(E)-2-(5-chloro-6-methylsulfinyl-3-pyridinyl)-N-(5-chloro-1,3-thiazol-2-yl)-3-cyclopentylprop-2-enamide
CID 10477775
[5-[3-[(5-chloro-1,3-thiazol-2-yl)amino]-1-cyclopentyl-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamic acid
CID 173075918
2-methyl-2-[4-(5-methyltetrazol-1-yl)-3-(trifluoromethyl)phenyl]-N-(1,3-thiazol-2-yl)heptanamide
CID 141049894
(3-chloro-4-pyrrolidin-1-ylphenyl)-[2-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 131904764

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(5-methyltetrazol-1-yl)phenyl]-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of 2-[3-chloro-4-(5-methyltetrazol-1-yl)phenyl]-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 91240110) is 2-[3-chloro-4-(5-methyltetrazol-1-yl)phenyl]-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 2-[3-chloro-4-(5-methyltetrazol-1-yl)phenyl]-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for 2-[3-chloro-4-(5-methyltetrazol-1-yl)phenyl]-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide is Cc1nnnn1-c1ccc(C(=CC2CCCC2)C(=O)Nc2nccs2)cc1Cl.
What is the InChIKey of 2-[3-chloro-4-(5-methyltetrazol-1-yl)phenyl]-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is VLMUMBDJCAPBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6OS/c1-12-23-24-25-26(12)17-7-6-14(11-16(17)20)15(10-13-4-2-3-5-13)18(27)22-19-21-8-9-28-19/h6-11,13H,2-5H2,1H3,(H,21,22,27).
What are the key properties of 2-[3-chloro-4-(5-methyltetrazol-1-yl)phenyl]-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide?
2-[3-chloro-4-(5-methyltetrazol-1-yl)phenyl]-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 414.92 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(5-methyltetrazol-1-yl)phenyl]-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 91240110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).