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

C22H29N5OS — CID 10047261

IUPAC(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)thiophen-3-yl]amino]pentanamide
SMILESCC(C)C[C@H](Nc1cscc1-c1ccc(N2CCNCC2)cc1)C(=O)NCC#N
InChIInChI=1S/C22H29N5OS/c1-16(2)13-20(22(28)25-8-7-23)26-21-15-29-14-19(21)17-3-5-18(6-4-17)27-11-9-24-10-12-27/h3-6,14-16,20,24,26H,8-13H2,1-2H3,(H,25,28)/t20-/m0/s1
InChIKeyVMUVUIMPWWGDDN-FQEVSTJZSA-N
MW411.58 g/mol
LogP3.29
Rot. Bonds8

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

(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)thiophen-3-yl]amino]pentanamide (PubChem CID 10047261) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)thiophen-3-yl]amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)thiophen-3-yl]amino]pentanamide
PubChem CID10047261
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC Name(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)thiophen-3-yl]amino]pentanamide
SMILESCC(C)C[C@H](Nc1cscc1-c1ccc(N2CCNCC2)cc1)C(=O)NCC#N
InChIInChI=1S/C22H29N5OS/c1-16(2)13-20(22(28)25-8-7-23)26-21-15-29-14-19(21)17-3-5-18(6-4-17)27-11-9-24-10-12-27/h3-6,14-16,20,24,26H,8-13H2,1-2H3,(H,25,28)/t20-/m0/s1
InChIKeyVMUVUIMPWWGDDN-FQEVSTJZSA-N
XLogP3.29
TPSA80.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)thiophen-3-yl]amino]pentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)thiophen-3-yl]amino]pentanamide (CID 10047261) is (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)thiophen-3-yl]amino]pentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)thiophen-3-yl]amino]pentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)thiophen-3-yl]amino]pentanamide is CC(C)C[C@H](Nc1cscc1-c1ccc(N2CCNCC2)cc1)C(=O)NCC#N.
What is the InChIKey of (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)thiophen-3-yl]amino]pentanamide?
The InChIKey is VMUVUIMPWWGDDN-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H29N5OS/c1-16(2)13-20(22(28)25-8-7-23)26-21-15-29-14-19(21)17-3-5-18(6-4-17)27-11-9-24-10-12-27/h3-6,14-16,20,24,26H,8-13H2,1-2H3,(H,25,28)/t20-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)thiophen-3-yl]amino]pentanamide?
(2S)-N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)thiophen-3-yl]amino]pentanamide has a molecular weight of 411.58 g/mol, XLogP of 3.29, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)thiophen-3-yl]amino]pentanamide is sourced from PubChem (CID 10047261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).