2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide

C23H30ClN5O2S — CID 30634594

IUPAC2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCN(Cc3ccc(Cl)s3)CC2)n(C[C@@H]2CCCO2)c1C
InChIInChI=1S/C23H30ClN5O2S/c1-16-17(2)29(13-18-4-3-11-31-18)23(20(16)12-25)26-22(30)15-28-9-7-27(8-10-28)14-19-5-6-21(24)32-19/h5-6,18H,3-4,7-11,13-15H2,1-2H3,(H,26,30)/t18-/m0/s1
InChIKeyKZZGUHUABGDVKV-SFHVURJKSA-N
MW476.05 g/mol
LogP3.63
Rot. Bonds7

About 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide

2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide (PubChem CID 30634594) has the molecular formula C23H30ClN5O2S and a molecular weight of 476.05 g/mol. Its IUPAC name is 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
PubChem CID30634594
Molecular FormulaC23H30ClN5O2S
Molecular Weight476.05 g/mol
Exact Mass475.18
IUPAC Name2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCN(Cc3ccc(Cl)s3)CC2)n(C[C@@H]2CCCO2)c1C
InChIInChI=1S/C23H30ClN5O2S/c1-16-17(2)29(13-18-4-3-11-31-18)23(20(16)12-25)26-22(30)15-28-9-7-27(8-10-28)14-19-5-6-21(24)32-19/h5-6,18H,3-4,7-11,13-15H2,1-2H3,(H,26,30)/t18-/m0/s1
InChIKeyKZZGUHUABGDVKV-SFHVURJKSA-N
XLogP3.63
TPSA73.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.05
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide with MolForge

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Related Compounds

N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ylacetamide
CID 9249495
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-(4-phenylpiperazin-1-yl)acetamide
CID 9250110
2-[4-(2-chlorobenzoyl)piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
CID 41144949
2-(azepan-1-ium-1-yl)-N-[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide
CID 9249831
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-piperidin-1-ium-1-ylacetamide
CID 9249494
[2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]-[(1S)-1-phenylethyl]azanium
CID 9248540
N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[(2,4-dichlorophenyl)methyl-methylamino]acetamide
CID 24506931
N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[(2,3-dichlorophenyl)methyl-methylamino]acetamide
CID 24506882
N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]-2-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
CID 9248934
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ylacetamide
CID 9275787
N-[3-cyano-4,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-2-yl]-2-[[1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide
CID 24507538
ethyl 4-[2-[[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 9431066

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide?
The IUPAC name of 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide (CID 30634594) is 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide.
What is the SMILES notation for 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide?
The canonical SMILES for 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide is Cc1c(C#N)c(NC(=O)CN2CCN(Cc3ccc(Cl)s3)CC2)n(C[C@@H]2CCCO2)c1C.
What is the InChIKey of 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide?
The InChIKey is KZZGUHUABGDVKV-SFHVURJKSA-N. The full InChI is InChI=1S/C23H30ClN5O2S/c1-16-17(2)29(13-18-4-3-11-31-18)23(20(16)12-25)26-22(30)15-28-9-7-27(8-10-28)14-19-5-6-21(24)32-19/h5-6,18H,3-4,7-11,13-15H2,1-2H3,(H,26,30)/t18-/m0/s1.
What are the key properties of 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide?
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide has a molecular weight of 476.05 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-[3-cyano-4,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-2-yl]acetamide is sourced from PubChem (CID 30634594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).