(2S)-3-(3-methylphenyl)-N-(4-methylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide

C18H18N5O- — CID 7119927

IUPAC(2S)-3-(3-methylphenyl)-N-(4-methylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
SMILESCc1ccc(NC(=O)[C@@H](Cc2cccc(C)c2)c2nnn[n-]2)cc1
InChIInChI=1S/C18H19N5O/c1-12-6-8-15(9-7-12)19-18(24)16(17-20-22-23-21-17)11-14-5-3-4-13(2)10-14/h3-10,16H,11H2,1-2H3,(H2,19,20,21,22,23,24)/p-1/t16-/m0/s1
InChIKeyRRBCVMJZAQTZNP-INIZCTEOSA-M
MW320.38 g/mol
LogP2.41
Rot. Bonds5

About (2S)-3-(3-methylphenyl)-N-(4-methylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide

(2S)-3-(3-methylphenyl)-N-(4-methylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide (PubChem CID 7119927) has the molecular formula C18H18N5O- and a molecular weight of 320.38 g/mol. Its IUPAC name is (2S)-3-(3-methylphenyl)-N-(4-methylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-3-(3-methylphenyl)-N-(4-methylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
PubChem CID7119927
Molecular FormulaC18H18N5O-
Molecular Weight320.38 g/mol
Exact Mass320.15
IUPAC Name(2S)-3-(3-methylphenyl)-N-(4-methylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
SMILESCc1ccc(NC(=O)[C@@H](Cc2cccc(C)c2)c2nnn[n-]2)cc1
InChIInChI=1S/C18H19N5O/c1-12-6-8-15(9-7-12)19-18(24)16(17-20-22-23-21-17)11-14-5-3-4-13(2)10-14/h3-10,16H,11H2,1-2H3,(H2,19,20,21,22,23,24)/p-1/t16-/m0/s1
InChIKeyRRBCVMJZAQTZNP-INIZCTEOSA-M
XLogP2.41
TPSA81.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.38
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-(3-methylphenyl)-N-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
CID 7119925
(2S)-N-(4-fluorophenyl)-3-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
CID 7119893
(2R)-N-(4-ethoxyphenyl)-3-phenyl-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
CID 7119896
(2S)-N-(3,5-dimethylphenyl)-3-(2-methoxyphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
CID 7316093
(2R)-N-(4-ethylphenyl)-3-(2-methoxyphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
CID 7289808
3-(3-methylphenyl)-N-phenyl-2-(2H-tetrazol-5-yl)propanamide
CID 3170996
(2R)-3-(3-methylphenyl)-N-(4-propan-2-ylphenyl)-2-(2H-tetrazol-5-yl)propanamide
CID 862525
N'-(4-methylphenyl)-N-[(3-methylphenyl)methyl]oxamide
CID 86919833
(2S)-3-(2,4-dimethoxyphenyl)-N-(4-ethylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
CID 6972561
(2R)-N-(2-methoxyphenyl)-3-(4-methoxyphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide
CID 6972484
3-(3-methylphenyl)-2-phenylpropanamide
CID 123295994
2-cyano-3-(3-methylphenyl)-N-phenylpropanamide
CID 82122389

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3-methylphenyl)-N-(4-methylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide?
The IUPAC name of (2S)-3-(3-methylphenyl)-N-(4-methylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide (CID 7119927) is (2S)-3-(3-methylphenyl)-N-(4-methylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide.
What is the SMILES notation for (2S)-3-(3-methylphenyl)-N-(4-methylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide?
The canonical SMILES for (2S)-3-(3-methylphenyl)-N-(4-methylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide is Cc1ccc(NC(=O)[C@@H](Cc2cccc(C)c2)c2nnn[n-]2)cc1.
What is the InChIKey of (2S)-3-(3-methylphenyl)-N-(4-methylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide?
The InChIKey is RRBCVMJZAQTZNP-INIZCTEOSA-M. The full InChI is InChI=1S/C18H19N5O/c1-12-6-8-15(9-7-12)19-18(24)16(17-20-22-23-21-17)11-14-5-3-4-13(2)10-14/h3-10,16H,11H2,1-2H3,(H2,19,20,21,22,23,24)/p-1/t16-/m0/s1.
What are the key properties of (2S)-3-(3-methylphenyl)-N-(4-methylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide?
(2S)-3-(3-methylphenyl)-N-(4-methylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide has a molecular weight of 320.38 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3-methylphenyl)-N-(4-methylphenyl)-2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)propanamide is sourced from PubChem (CID 7119927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).