(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(3-propan-2-yloxyphenyl)thiophen-3-yl]amino]pentanamide

C21H27N3O2S — CID 87716088

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(3-propan-2-yloxyphenyl)thiophen-3-yl]amino]pentanamide
SMILESCC(C)C[C@H](Nc1cscc1-c1cccc(OC(C)C)c1)C(=O)NCC#N
InChIInChI=1S/C21H27N3O2S/c1-14(2)10-19(21(25)23-9-8-22)24-20-13-27-12-18(20)16-6-5-7-17(11-16)26-15(3)4/h5-7,11-15,19,24H,9-10H2,1-4H3,(H,23,25)/t19-/m0/s1
InChIKeyOTRMVBZNZGDERP-IBGZPJMESA-N
MW385.53 g/mol
LogP4.67
Rot. Bonds9

About (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(3-propan-2-yloxyphenyl)thiophen-3-yl]amino]pentanamide

(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(3-propan-2-yloxyphenyl)thiophen-3-yl]amino]pentanamide (PubChem CID 87716088) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(3-propan-2-yloxyphenyl)thiophen-3-yl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(3-propan-2-yloxyphenyl)thiophen-3-yl]amino]pentanamide
PubChem CID87716088
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(3-propan-2-yloxyphenyl)thiophen-3-yl]amino]pentanamide
SMILESCC(C)C[C@H](Nc1cscc1-c1cccc(OC(C)C)c1)C(=O)NCC#N
InChIInChI=1S/C21H27N3O2S/c1-14(2)10-19(21(25)23-9-8-22)24-20-13-27-12-18(20)16-6-5-7-17(11-16)26-15(3)4/h5-7,11-15,19,24H,9-10H2,1-4H3,(H,23,25)/t19-/m0/s1
InChIKeyOTRMVBZNZGDERP-IBGZPJMESA-N
XLogP4.67
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(cyanomethyl)-2-[[4-[3-(hydroxymethyl)phenyl]thiophen-3-yl]amino]-4-methylpentanamide
CID 87715440
(2S)-N-(cyanomethyl)-2-[[4-(4-cyanophenyl)thiophen-3-yl]amino]-4-methylpentanamide
CID 87715780
(2S)-2-[[4-(1,3-benzodioxol-5-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 87715915
(2S)-N-(cyanomethyl)-2-[[4-(2,5-dimethoxyphenyl)thiophen-3-yl]amino]-4-methylpentanamide
CID 87716000
(2S)-N-(cyanomethyl)-2-[[4-(5-fluoro-2-methylphenyl)thiophen-3-yl]amino]-4-methylpentanamide
CID 87715761
(2S)-2-[[4-(1-benzothiophen-3-yl)thiophen-3-yl]amino]-N-(cyanomethyl)-4-methylpentanamide
CID 87715881
(2S)-N-(cyanomethyl)-4-methyl-2-[[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethyl]amino]pentanamide
CID 90266125
N-(cyanomethyl)-2-[4-(3-fluorophenyl)-3-methoxyphenyl]sulfanyl-4-methylpentanamide
CID 87961169
(2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-N-(cyanomethyl)-4-methylpentanamide
CID 86594562
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-hydroxybenzamide
CID 18186637
(2R)-4-methyl-2-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]pentanoic acid
CID 119363288
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-[3-(dimethylamino)phenoxy]benzamide
CID 87952895

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(3-propan-2-yloxyphenyl)thiophen-3-yl]amino]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(3-propan-2-yloxyphenyl)thiophen-3-yl]amino]pentanamide (CID 87716088) is (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(3-propan-2-yloxyphenyl)thiophen-3-yl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(3-propan-2-yloxyphenyl)thiophen-3-yl]amino]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(3-propan-2-yloxyphenyl)thiophen-3-yl]amino]pentanamide is CC(C)C[C@H](Nc1cscc1-c1cccc(OC(C)C)c1)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(3-propan-2-yloxyphenyl)thiophen-3-yl]amino]pentanamide?
The InChIKey is OTRMVBZNZGDERP-IBGZPJMESA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-14(2)10-19(21(25)23-9-8-22)24-20-13-27-12-18(20)16-6-5-7-17(11-16)26-15(3)4/h5-7,11-15,19,24H,9-10H2,1-4H3,(H,23,25)/t19-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(3-propan-2-yloxyphenyl)thiophen-3-yl]amino]pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(3-propan-2-yloxyphenyl)thiophen-3-yl]amino]pentanamide has a molecular weight of 385.53 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(3-propan-2-yloxyphenyl)thiophen-3-yl]amino]pentanamide is sourced from PubChem (CID 87716088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).