4-(cyanomethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-propan-2-ylpyrrolo[2,3-d][1,3]thiazole-2-carboxamide

C23H28N6OS — CID 168958574

IUPAC4-(cyanomethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-propan-2-ylpyrrolo[2,3-d][1,3]thiazole-2-carboxamide
SMILESCC(C)c1cc2sc(C(=O)NCCc3ccc(N4CCNCC4)cc3)nc2n1CC#N
InChIInChI=1S/C23H28N6OS/c1-16(2)19-15-20-21(29(19)12-8-24)27-23(31-20)22(30)26-9-7-17-3-5-18(6-4-17)28-13-10-25-11-14-28/h3-6,15-16,25H,7,9-14H2,1-2H3,(H,26,30)
InChIKeyDSJIHYACOLNIKP-UHFFFAOYSA-N
MW436.59 g/mol
LogP3.13
Rot. Bonds7

About 4-(cyanomethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-propan-2-ylpyrrolo[2,3-d][1,3]thiazole-2-carboxamide

4-(cyanomethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-propan-2-ylpyrrolo[2,3-d][1,3]thiazole-2-carboxamide (PubChem CID 168958574) has the molecular formula C23H28N6OS and a molecular weight of 436.59 g/mol. Its IUPAC name is 4-(cyanomethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-propan-2-ylpyrrolo[2,3-d][1,3]thiazole-2-carboxamide.

Molecular Properties

Compound Name4-(cyanomethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-propan-2-ylpyrrolo[2,3-d][1,3]thiazole-2-carboxamide
PubChem CID168958574
Molecular FormulaC23H28N6OS
Molecular Weight436.59 g/mol
Exact Mass436.20
IUPAC Name4-(cyanomethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-propan-2-ylpyrrolo[2,3-d][1,3]thiazole-2-carboxamide
SMILESCC(C)c1cc2sc(C(=O)NCCc3ccc(N4CCNCC4)cc3)nc2n1CC#N
InChIInChI=1S/C23H28N6OS/c1-16(2)19-15-20-21(29(19)12-8-24)27-23(31-20)22(30)26-9-7-17-3-5-18(6-4-17)28-13-10-25-11-14-28/h3-6,15-16,25H,7,9-14H2,1-2H3,(H,26,30)
InChIKeyDSJIHYACOLNIKP-UHFFFAOYSA-N
XLogP3.13
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyano-2,6-dimethylphenyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]acetamide
CID 166286647
5-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]furo[2,3-c]pyridazine-3-carboxamide
CID 168959392
7-ethyl-4-(methylamino)-N-[2-(4-piperazin-1-ylphenyl)ethyl]pyrrolo[2,3-c]pyridazine-3-carboxamide
CID 177269665
N-(cyanomethyl)-4-methyl-2-[[4-(4-piperazin-1-ylphenyl)-1H-pyrazol-5-yl]amino]pentanamide
CID 22235768
N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-2-propan-2-yl-[1,3]thiazolo[5,4-d][1,3]thiazole-5-carboxamide
CID 168958904
2-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]propanamide
CID 16889525
N-(cyanomethyl)-4-methyl-2-[[3-(4-piperazin-1-ylphenyl)-1,2-oxazol-4-yl]amino]pentanamide
CID 22235795
3-methyl-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]butanamide
CID 110404917
(2S)-N-(cyanomethyl)-4-methyl-2-[[3-methyl-4-(4-piperazin-1-ylphenyl)-1,2-thiazol-5-yl]amino]pentanamide
CID 87715825
N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(4-piperazin-1-ylphenyl)phenyl]butanamide
CID 90684309
2-hydroxy-3-(4-piperazin-1-ylphenyl)propanoic acid
CID 67735891
benzyl formate;tert-butyl N-[2-(4-piperazin-1-ylphenyl)ethyl]carbamate
CID 174927688

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-propan-2-ylpyrrolo[2,3-d][1,3]thiazole-2-carboxamide?
The IUPAC name of 4-(cyanomethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-propan-2-ylpyrrolo[2,3-d][1,3]thiazole-2-carboxamide (CID 168958574) is 4-(cyanomethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-propan-2-ylpyrrolo[2,3-d][1,3]thiazole-2-carboxamide.
What is the SMILES notation for 4-(cyanomethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-propan-2-ylpyrrolo[2,3-d][1,3]thiazole-2-carboxamide?
The canonical SMILES for 4-(cyanomethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-propan-2-ylpyrrolo[2,3-d][1,3]thiazole-2-carboxamide is CC(C)c1cc2sc(C(=O)NCCc3ccc(N4CCNCC4)cc3)nc2n1CC#N.
What is the InChIKey of 4-(cyanomethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-propan-2-ylpyrrolo[2,3-d][1,3]thiazole-2-carboxamide?
The InChIKey is DSJIHYACOLNIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6OS/c1-16(2)19-15-20-21(29(19)12-8-24)27-23(31-20)22(30)26-9-7-17-3-5-18(6-4-17)28-13-10-25-11-14-28/h3-6,15-16,25H,7,9-14H2,1-2H3,(H,26,30).
What are the key properties of 4-(cyanomethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-propan-2-ylpyrrolo[2,3-d][1,3]thiazole-2-carboxamide?
4-(cyanomethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-propan-2-ylpyrrolo[2,3-d][1,3]thiazole-2-carboxamide has a molecular weight of 436.59 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyanomethyl)-N-[2-(4-piperazin-1-ylphenyl)ethyl]-5-propan-2-ylpyrrolo[2,3-d][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 168958574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).