(2S)-N-(cyanomethyl)-4-methyl-2-[[3-methyl-4-(4-piperazin-1-ylphenyl)-1,2-thiazol-5-yl]amino]pentanamide

C22H30N6OS — CID 87715825

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-[[3-methyl-4-(4-piperazin-1-ylphenyl)-1,2-thiazol-5-yl]amino]pentanamide
SMILESCc1nsc(N[C@@H](CC(C)C)C(=O)NCC#N)c1-c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C22H30N6OS/c1-15(2)14-19(21(29)25-9-8-23)26-22-20(16(3)27-30-22)17-4-6-18(7-5-17)28-12-10-24-11-13-28/h4-7,15,19,24,26H,9-14H2,1-3H3,(H,25,29)/t19-/m0/s1
InChIKeySKLRXJIHVRCKSG-IBGZPJMESA-N
MW426.59 g/mol
LogP2.99
Rot. Bonds8

About (2S)-N-(cyanomethyl)-4-methyl-2-[[3-methyl-4-(4-piperazin-1-ylphenyl)-1,2-thiazol-5-yl]amino]pentanamide

(2S)-N-(cyanomethyl)-4-methyl-2-[[3-methyl-4-(4-piperazin-1-ylphenyl)-1,2-thiazol-5-yl]amino]pentanamide (PubChem CID 87715825) has the molecular formula C22H30N6OS and a molecular weight of 426.59 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[3-methyl-4-(4-piperazin-1-ylphenyl)-1,2-thiazol-5-yl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[[3-methyl-4-(4-piperazin-1-ylphenyl)-1,2-thiazol-5-yl]amino]pentanamide
PubChem CID87715825
Molecular FormulaC22H30N6OS
Molecular Weight426.59 g/mol
Exact Mass426.22
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-[[3-methyl-4-(4-piperazin-1-ylphenyl)-1,2-thiazol-5-yl]amino]pentanamide
SMILESCc1nsc(N[C@@H](CC(C)C)C(=O)NCC#N)c1-c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C22H30N6OS/c1-15(2)14-19(21(29)25-9-8-23)26-22-20(16(3)27-30-22)17-4-6-18(7-5-17)28-12-10-24-11-13-28/h4-7,15,19,24,26H,9-14H2,1-3H3,(H,25,29)/t19-/m0/s1
InChIKeySKLRXJIHVRCKSG-IBGZPJMESA-N
XLogP2.99
TPSA93.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.59
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(cyanomethyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-3-methyl-1,2-thiazol-5-yl]amino]-4-methylpentanamide
CID 87715416
N-(cyanomethyl)-4-methyl-2-[[5-methyl-4-(4-piperazin-1-ylphenyl)-1,2-oxazol-3-yl]amino]pentanamide
CID 22235772
(2S)-N-(cyanomethyl)-4-methyl-2-[[5-methyl-4-(4-piperazin-1-ylphenyl)-1,2-oxazol-3-yl]amino]pentanamide
CID 86594566
N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]amino]pentanamide
CID 22235768
N-(cyanomethyl)-4-methyl-2-[[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]pentanamide
CID 22235795
N-(cyanomethyl)-4-methyl-2-[2,2,2-trifluoro-1-[4-(4-piperazin-1-ylphenyl)phenyl]ethoxy]pentanamide
CID 10028453
N-(cyanomethyl)-4-methyl-2-[[2-(4-piperazin-1-ylphenyl)phenyl]methoxy]pentanamide
CID 10223921
N-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-4-(4-methylpiperazin-1-yl)benzamide
CID 18186666
N-[(2S)-1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]-1-[(2-piperazin-1-yl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 87953375
4-methyl-2-[4-(4-piperazin-1-ylphenyl)phenyl]sulfanylpentanoic acid
CID 70093201
(2S)-2-[(4-bromo-1,2-thiazol-5-yl)amino]-N-(cyanomethyl)-4-methylpentanamide
CID 86594562
(2S)-N-(cyanomethyl)-2-[[4-(4-cyanophenyl)thiophen-3-yl]amino]-4-methylpentanamide
CID 87715780

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[3-methyl-4-(4-piperazin-1-ylphenyl)-1,2-thiazol-5-yl]amino]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[3-methyl-4-(4-piperazin-1-ylphenyl)-1,2-thiazol-5-yl]amino]pentanamide (CID 87715825) is (2S)-N-(cyanomethyl)-4-methyl-2-[[3-methyl-4-(4-piperazin-1-ylphenyl)-1,2-thiazol-5-yl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[[3-methyl-4-(4-piperazin-1-ylphenyl)-1,2-thiazol-5-yl]amino]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[3-methyl-4-(4-piperazin-1-ylphenyl)-1,2-thiazol-5-yl]amino]pentanamide is Cc1nsc(N[C@@H](CC(C)C)C(=O)NCC#N)c1-c1ccc(N2CCNCC2)cc1.
What is the InChIKey of (2S)-N-(cyanomethyl)-4-methyl-2-[[3-methyl-4-(4-piperazin-1-ylphenyl)-1,2-thiazol-5-yl]amino]pentanamide?
The InChIKey is SKLRXJIHVRCKSG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H30N6OS/c1-15(2)14-19(21(29)25-9-8-23)26-22-20(16(3)27-30-22)17-4-6-18(7-5-17)28-12-10-24-11-13-28/h4-7,15,19,24,26H,9-14H2,1-3H3,(H,25,29)/t19-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[[3-methyl-4-(4-piperazin-1-ylphenyl)-1,2-thiazol-5-yl]amino]pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-[[3-methyl-4-(4-piperazin-1-ylphenyl)-1,2-thiazol-5-yl]amino]pentanamide has a molecular weight of 426.59 g/mol, XLogP of 2.99, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-4-methyl-2-[[3-methyl-4-(4-piperazin-1-ylphenyl)-1,2-thiazol-5-yl]amino]pentanamide is sourced from PubChem (CID 87715825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).