N-(3-cyanothiophen-2-yl)-3-[[(S)-(4-methylphenyl)-phenylmethyl]amino]propanamide

C22H21N3OS — CID 9392522

IUPACN-(3-cyanothiophen-2-yl)-3-[[(S)-(4-methylphenyl)-phenylmethyl]amino]propanamide
SMILESCc1ccc([C@@H](NCCC(=O)Nc2sccc2C#N)c2ccccc2)cc1
InChIInChI=1S/C22H21N3OS/c1-16-7-9-18(10-8-16)21(17-5-3-2-4-6-17)24-13-11-20(26)25-22-19(15-23)12-14-27-22/h2-10,12,14,21,24H,11,13H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyPOFPTUAPIUFWNP-NRFANRHFSA-N
MW375.50 g/mol
LogP4.64
Rot. Bonds7

About N-(3-cyanothiophen-2-yl)-3-[[(S)-(4-methylphenyl)-phenylmethyl]amino]propanamide

N-(3-cyanothiophen-2-yl)-3-[[(S)-(4-methylphenyl)-phenylmethyl]amino]propanamide (PubChem CID 9392522) has the molecular formula C22H21N3OS and a molecular weight of 375.50 g/mol. Its IUPAC name is N-(3-cyanothiophen-2-yl)-3-[[(S)-(4-methylphenyl)-phenylmethyl]amino]propanamide.

Molecular Properties

Compound NameN-(3-cyanothiophen-2-yl)-3-[[(S)-(4-methylphenyl)-phenylmethyl]amino]propanamide
PubChem CID9392522
Molecular FormulaC22H21N3OS
Molecular Weight375.50 g/mol
Exact Mass375.14
IUPAC NameN-(3-cyanothiophen-2-yl)-3-[[(S)-(4-methylphenyl)-phenylmethyl]amino]propanamide
SMILESCc1ccc([C@@H](NCCC(=O)Nc2sccc2C#N)c2ccccc2)cc1
InChIInChI=1S/C22H21N3OS/c1-16-7-9-18(10-8-16)21(17-5-3-2-4-6-17)24-13-11-20(26)25-22-19(15-23)12-14-27-22/h2-10,12,14,21,24H,11,13H2,1H3,(H,25,26)/t21-/m0/s1
InChIKeyPOFPTUAPIUFWNP-NRFANRHFSA-N
XLogP4.64
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-cyanothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9393472
N-(3-cyanothiophen-2-yl)-2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]acetamide
CID 8720364
N-(3-cyanothiophen-2-yl)-3-[[1-(4-fluorophenyl)-2-methylpropyl]amino]propanamide
CID 18089068
N-(3-cyanothiophen-2-yl)-3-[[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]amino]propanamide
CID 51965760
N-(2-cyanophenyl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9392611
4-[(3-cyanothiophen-2-yl)amino]-4-oxo-2-phenylbutanoic acid
CID 45313303
N-(3-cyanothiophen-2-yl)-2-[[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]amino]acetamide
CID 8998084
N-(3-cyanothiophen-2-yl)-3-[[(2R,3S)-3-pyrazol-1-ylbutan-2-yl]amino]propanamide
CID 95313521
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]acetamide
CID 9393437
N-(3-cyanothiophen-2-yl)-4-(4-methylphenyl)sulfonylbutanamide
CID 18585830
2-[[(S)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]amino]-N-(3-cyanothiophen-2-yl)acetamide
CID 8996651
[(S)-(4-chlorophenyl)-phenylmethyl]-[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 9263577

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiophen-2-yl)-3-[[(S)-(4-methylphenyl)-phenylmethyl]amino]propanamide?
The IUPAC name of N-(3-cyanothiophen-2-yl)-3-[[(S)-(4-methylphenyl)-phenylmethyl]amino]propanamide (CID 9392522) is N-(3-cyanothiophen-2-yl)-3-[[(S)-(4-methylphenyl)-phenylmethyl]amino]propanamide.
What is the SMILES notation for N-(3-cyanothiophen-2-yl)-3-[[(S)-(4-methylphenyl)-phenylmethyl]amino]propanamide?
The canonical SMILES for N-(3-cyanothiophen-2-yl)-3-[[(S)-(4-methylphenyl)-phenylmethyl]amino]propanamide is Cc1ccc([C@@H](NCCC(=O)Nc2sccc2C#N)c2ccccc2)cc1.
What is the InChIKey of N-(3-cyanothiophen-2-yl)-3-[[(S)-(4-methylphenyl)-phenylmethyl]amino]propanamide?
The InChIKey is POFPTUAPIUFWNP-NRFANRHFSA-N. The full InChI is InChI=1S/C22H21N3OS/c1-16-7-9-18(10-8-16)21(17-5-3-2-4-6-17)24-13-11-20(26)25-22-19(15-23)12-14-27-22/h2-10,12,14,21,24H,11,13H2,1H3,(H,25,26)/t21-/m0/s1.
What are the key properties of N-(3-cyanothiophen-2-yl)-3-[[(S)-(4-methylphenyl)-phenylmethyl]amino]propanamide?
N-(3-cyanothiophen-2-yl)-3-[[(S)-(4-methylphenyl)-phenylmethyl]amino]propanamide has a molecular weight of 375.50 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiophen-2-yl)-3-[[(S)-(4-methylphenyl)-phenylmethyl]amino]propanamide is sourced from PubChem (CID 9392522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).