N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide

C24H24N6O2 — CID 3216697

IUPACN-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide
SMILESC#CC(=O)N(c1ccc(-n2cnnn2)c(C)c1)C(C(=O)NC1CCCC1)c1ccccc1
InChIInChI=1S/C24H24N6O2/c1-3-22(31)30(20-13-14-21(17(2)15-20)29-16-25-27-28-29)23(18-9-5-4-6-10-18)24(32)26-19-11-7-8-12-19/h1,4-6,9-10,13-16,19,23H,7-8,11-12H2,2H3,(H,26,32)
InChIKeyKIJWMNGYJJJHAB-UHFFFAOYSA-N
MW428.50 g/mol
LogP2.74
Rot. Bonds6

About N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide

N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide (PubChem CID 3216697) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide
PubChem CID3216697
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC NameN-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide
SMILESC#CC(=O)N(c1ccc(-n2cnnn2)c(C)c1)C(C(=O)NC1CCCC1)c1ccccc1
InChIInChI=1S/C24H24N6O2/c1-3-22(31)30(20-13-14-21(17(2)15-20)29-16-25-27-28-29)23(18-9-5-4-6-10-18)24(32)26-19-11-7-8-12-19/h1,4-6,9-10,13-16,19,23H,7-8,11-12H2,2H3,(H,26,32)
InChIKeyKIJWMNGYJJJHAB-UHFFFAOYSA-N
XLogP2.74
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-{4-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]phenyl}butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895840
N-[2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide
CID 3216701
2-Acetylamino-3-(4-fluoro-phenyl)-N-[1-(1-phenyl-1H-tetrazol-5-yl)-piperidin-4-yl]-propionamide
CID 649890
2-[4-(2,3-Dimethyl-phenyl)-piperazin-1-yl]-N-(4-tetrazol-1-yl-phenyl)-acetamide
CID 1439317
Pyrrolidine-1,2-dicarboxylic acid 2-[(3-methyl-4-tetrazol-1-yl-phenyl)-amide] 1-p-tolylamide
CID 3219768
1-N-(4-propan-2-ylphenyl)-2-N-[4-(tetrazol-1-yl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 3230219
2-acetamido-3-(3,4-difluorophenyl)-N-[1-(1-phenyltetrazol-5-yl)piperidin-4-yl]propanamide
CID 3231809
2-Acetylamino-N-[1-(1-phenyl-1H-tetrazol-5-yl)-piperidin-4-yl]-3-o-tolyl-propionamide
CID 3232519
N-[2-(3,4-difluoroanilino)-2-oxoethyl]-3-(tetrazol-1-yl)benzamide
CID 24686426
2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidin-2-yl]-N-(2-[1,2,4]triazol-1-yl-benzyl)-acetamide
CID 44332921
2-[(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidin-2-yl]-N-(2-tetrazol-1-yl-benzyl)-acetamide
CID 44333068
N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-3-(tetrazol-1-yl)benzamide
CID 25102686

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide?
The IUPAC name of N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide (CID 3216697) is N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide.
What is the SMILES notation for N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide?
The canonical SMILES for N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide is C#CC(=O)N(c1ccc(-n2cnnn2)c(C)c1)C(C(=O)NC1CCCC1)c1ccccc1.
What is the InChIKey of N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide?
The InChIKey is KIJWMNGYJJJHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-3-22(31)30(20-13-14-21(17(2)15-20)29-16-25-27-28-29)23(18-9-5-4-6-10-18)24(32)26-19-11-7-8-12-19/h1,4-6,9-10,13-16,19,23H,7-8,11-12H2,2H3,(H,26,32).
What are the key properties of N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide?
N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide has a molecular weight of 428.50 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N-[3-methyl-4-(tetrazol-1-yl)phenyl]prop-2-ynamide is sourced from PubChem (CID 3216697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).