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

C22H29FN6OS — CID 87715416

IUPAC(2S)-N-(cyanomethyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-3-methyl-1,2-thiazol-5-yl]amino]-4-methylpentanamide
SMILESCc1nsc(N[C@@H](CC(C)C)C(=O)NCC#N)c1-c1ccc(N2CCNCC2)cc1F
InChIInChI=1S/C22H29FN6OS/c1-14(2)12-19(21(30)26-7-6-24)27-22-20(15(3)28-31-22)17-5-4-16(13-18(17)23)29-10-8-25-9-11-29/h4-5,13-14,19,25,27H,7-12H2,1-3H3,(H,26,30)/t19-/m0/s1
InChIKeyNDBGFGATOOIFCA-IBGZPJMESA-N
MW444.58 g/mol
LogP3.13
Rot. Bonds8

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

(2S)-N-(cyanomethyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-3-methyl-1,2-thiazol-5-yl]amino]-4-methylpentanamide (PubChem CID 87715416) has the molecular formula C22H29FN6OS and a molecular weight of 444.58 g/mol. Its IUPAC name is (2S)-N-(cyanomethyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-3-methyl-1,2-thiazol-5-yl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-(cyanomethyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-3-methyl-1,2-thiazol-5-yl]amino]-4-methylpentanamide
PubChem CID87715416
Molecular FormulaC22H29FN6OS
Molecular Weight444.58 g/mol
Exact Mass444.21
IUPAC Name(2S)-N-(cyanomethyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-3-methyl-1,2-thiazol-5-yl]amino]-4-methylpentanamide
SMILESCc1nsc(N[C@@H](CC(C)C)C(=O)NCC#N)c1-c1ccc(N2CCNCC2)cc1F
InChIInChI=1S/C22H29FN6OS/c1-14(2)12-19(21(30)26-7-6-24)27-22-20(15(3)28-31-22)17-5-4-16(13-18(17)23)29-10-8-25-9-11-29/h4-5,13-14,19,25,27H,7-12H2,1-3H3,(H,26,30)/t19-/m0/s1
InChIKeyNDBGFGATOOIFCA-IBGZPJMESA-N
XLogP3.13
TPSA93.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-3-methyl-1,2-thiazol-5-yl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-(cyanomethyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-3-methyl-1,2-thiazol-5-yl]amino]-4-methylpentanamide (CID 87715416) is (2S)-N-(cyanomethyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-3-methyl-1,2-thiazol-5-yl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-(cyanomethyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-3-methyl-1,2-thiazol-5-yl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-(cyanomethyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-3-methyl-1,2-thiazol-5-yl]amino]-4-methylpentanamide is Cc1nsc(N[C@@H](CC(C)C)C(=O)NCC#N)c1-c1ccc(N2CCNCC2)cc1F.
What is the InChIKey of (2S)-N-(cyanomethyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-3-methyl-1,2-thiazol-5-yl]amino]-4-methylpentanamide?
The InChIKey is NDBGFGATOOIFCA-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29FN6OS/c1-14(2)12-19(21(30)26-7-6-24)27-22-20(15(3)28-31-22)17-5-4-16(13-18(17)23)29-10-8-25-9-11-29/h4-5,13-14,19,25,27H,7-12H2,1-3H3,(H,26,30)/t19-/m0/s1.
What are the key properties of (2S)-N-(cyanomethyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-3-methyl-1,2-thiazol-5-yl]amino]-4-methylpentanamide?
(2S)-N-(cyanomethyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-3-methyl-1,2-thiazol-5-yl]amino]-4-methylpentanamide has a molecular weight of 444.58 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(cyanomethyl)-2-[[4-(2-fluoro-4-piperazin-1-ylphenyl)-3-methyl-1,2-thiazol-5-yl]amino]-4-methylpentanamide is sourced from PubChem (CID 87715416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).