N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide

C19H24N6O — CID 98619331

IUPACN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
SMILESC[C@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)N[C@](C)(C#N)C1CC1
InChIInChI=1S/C19H24N6O/c1-14(15-4-8-17(9-5-15)25-13-21-12-22-25)24(3)10-18(26)23-19(2,11-20)16-6-7-16/h4-5,8-9,12-14,16H,6-7,10H2,1-3H3,(H,23,26)/t14-,19-/m1/s1
InChIKeyMQPKVVRHFFAPAD-AUUYWEPGSA-N
MW352.44 g/mol
LogP2.07
Rot. Bonds7

About N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide

N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide (PubChem CID 98619331) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
PubChem CID98619331
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC NameN-[(1S)-1-cyano-1-cyclopropylethyl]-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
SMILESC[C@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)N[C@](C)(C#N)C1CC1
InChIInChI=1S/C19H24N6O/c1-14(15-4-8-17(9-5-15)25-13-21-12-22-25)24(3)10-18(26)23-19(2,11-20)16-6-7-16/h4-5,8-9,12-14,16H,6-7,10H2,1-3H3,(H,23,26)/t14-,19-/m1/s1
InChIKeyMQPKVVRHFFAPAD-AUUYWEPGSA-N
XLogP2.07
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-cyano-1-cyclohexyl-4,5-dimethylpyrrol-2-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
CID 24507098
1-(azetidin-1-yl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone
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N-[2,6-di(propan-2-yl)phenyl]-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
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2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-N-(4-piperidin-1-ylphenyl)acetamide
CID 78807265
2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]-N-(2,4,6-trichlorophenyl)acetamide
CID 46823144
N-(2-chloro-4,6-dimethylphenyl)-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
CID 27651283
N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
CID 87014156
N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
CID 78818390
2-cyclopentyl-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
CID 78808650
1-[(2R)-2-methylmorpholin-4-yl]-2-[methyl-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]ethanone
CID 33092839
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-[methyl-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide
CID 55469447
2-[cyclopropyl(ethyl)amino]-N-methyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide?
The IUPAC name of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide (CID 98619331) is N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide.
What is the SMILES notation for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide?
The canonical SMILES for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide is C[C@H](c1ccc(-n2cncn2)cc1)N(C)CC(=O)N[C@](C)(C#N)C1CC1.
What is the InChIKey of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide?
The InChIKey is MQPKVVRHFFAPAD-AUUYWEPGSA-N. The full InChI is InChI=1S/C19H24N6O/c1-14(15-4-8-17(9-5-15)25-13-21-12-22-25)24(3)10-18(26)23-19(2,11-20)16-6-7-16/h4-5,8-9,12-14,16H,6-7,10H2,1-3H3,(H,23,26)/t14-,19-/m1/s1.
What are the key properties of N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide?
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide has a molecular weight of 352.44 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[methyl-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]amino]acetamide is sourced from PubChem (CID 98619331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).