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

C21H23ClN6OS — CID 87417274

IUPAC(E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptyl-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCC1(c2ccc(/C(=C\C3CCCCCC3)C(=O)Nc3nccs3)cc2Cl)N=NN=N1
InChIInChI=1S/C21H23ClN6OS/c1-21(25-27-28-26-21)17-9-8-15(13-18(17)22)16(12-14-6-4-2-3-5-7-14)19(29)24-20-23-10-11-30-20/h8-14H,2-7H2,1H3,(H,23,24,29)/b16-12+
InChIKeyITWLIWIYXZILAL-FOWTUZBSSA-N
MW442.98 g/mol
LogP6.79
Rot. Bonds5

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

(E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptyl-N-(1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 87417274) has the molecular formula C21H23ClN6OS and a molecular weight of 442.98 g/mol. Its IUPAC name is (E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptyl-N-(1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptyl-N-(1,3-thiazol-2-yl)prop-2-enamide
PubChem CID87417274
Molecular FormulaC21H23ClN6OS
Molecular Weight442.98 g/mol
Exact Mass442.13
IUPAC Name(E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptyl-N-(1,3-thiazol-2-yl)prop-2-enamide
SMILESCC1(c2ccc(/C(=C\C3CCCCCC3)C(=O)Nc3nccs3)cc2Cl)N=NN=N1
InChIInChI=1S/C21H23ClN6OS/c1-21(25-27-28-26-21)17-9-8-15(13-18(17)22)16(12-14-6-4-2-3-5-7-14)19(29)24-20-23-10-11-30-20/h8-14H,2-7H2,1H3,(H,23,24,29)/b16-12+
InChIKeyITWLIWIYXZILAL-FOWTUZBSSA-N
XLogP6.79
TPSA91.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.98
LogP ≤ 56.79
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

2-[3-chloro-4-(5-methyltetrazol-1-yl)phenyl]-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 91240110
(E)-3-cyclopentyl-2-[6-(methylamino)-3-pyridinyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 10359163
(E)-3-cyclopentyl-2-[6-(methanesulfonamido)-3-pyridinyl]-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 11741248
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
(Z)-2-(1-benzothiophen-2-yl)-3-cyclopentyl-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 10066738
(E)-3-cyclopentyl-N-(1,3-thiazol-2-yl)-2-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]prop-2-enamide
CID 10067480
(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
3-cyclohexyl-2-(3,4-dichlorophenyl)-N-(1,3-thiazol-2-yl)propanamide
CID 142018521
1-[2-(4-methylphenyl)-2-oxoacetyl]-N-(1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 51125247
2-cyclopentyl-N-(1,3-thiazol-2-yl)propanamide
CID 141028315

Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptyl-N-(1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptyl-N-(1,3-thiazol-2-yl)prop-2-enamide (CID 87417274) is (E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptyl-N-(1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptyl-N-(1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptyl-N-(1,3-thiazol-2-yl)prop-2-enamide is CC1(c2ccc(/C(=C\C3CCCCCC3)C(=O)Nc3nccs3)cc2Cl)N=NN=N1.
What is the InChIKey of (E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptyl-N-(1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is ITWLIWIYXZILAL-FOWTUZBSSA-N. The full InChI is InChI=1S/C21H23ClN6OS/c1-21(25-27-28-26-21)17-9-8-15(13-18(17)22)16(12-14-6-4-2-3-5-7-14)19(29)24-20-23-10-11-30-20/h8-14H,2-7H2,1H3,(H,23,24,29)/b16-12+.
What are the key properties of (E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptyl-N-(1,3-thiazol-2-yl)prop-2-enamide?
(E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptyl-N-(1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 442.98 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-chloro-4-(5-methyltetrazol-5-yl)phenyl]-3-cycloheptyl-N-(1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 87417274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).