5-chloro-N-[[1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide

C25H25ClN6O2S — CID 18447730

IUPAC5-chloro-N-[[1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide
SMILESCN(C)Cc1nccn1-c1ccc(N2CC(CNC(=O)c3nc4cc(Cl)ccc4s3)CC2=O)cc1
InChIInChI=1S/C25H25ClN6O2S/c1-30(2)15-22-27-9-10-31(22)18-4-6-19(7-5-18)32-14-16(11-23(32)33)13-28-24(34)25-29-20-12-17(26)3-8-21(20)35-25/h3-10,12,16H,11,13-15H2,1-2H3,(H,28,34)
InChIKeyDXMXUCLIQCTRFA-UHFFFAOYSA-N
MW509.04 g/mol
LogP3.98
Rot. Bonds7

About 5-chloro-N-[[1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide

5-chloro-N-[[1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 18447730) has the molecular formula C25H25ClN6O2S and a molecular weight of 509.04 g/mol. Its IUPAC name is 5-chloro-N-[[1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide
PubChem CID18447730
Molecular FormulaC25H25ClN6O2S
Molecular Weight509.04 g/mol
Exact Mass508.14
IUPAC Name5-chloro-N-[[1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide
SMILESCN(C)Cc1nccn1-c1ccc(N2CC(CNC(=O)c3nc4cc(Cl)ccc4s3)CC2=O)cc1
InChIInChI=1S/C25H25ClN6O2S/c1-30(2)15-22-27-9-10-31(22)18-4-6-19(7-5-18)32-14-16(11-23(32)33)13-28-24(34)25-29-20-12-17(26)3-8-21(20)35-25/h3-10,12,16H,11,13-15H2,1-2H3,(H,28,34)
InChIKeyDXMXUCLIQCTRFA-UHFFFAOYSA-N
XLogP3.98
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.04
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-chloro-N-[[1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide with MolForge

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Related Compounds

4-chloro-N-[[1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 18447689
3-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-1,1-diethylurea
CID 16920179
N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-ethylbutanamide
CID 16918798
6-chloro-N-[[1-[4-[1-(diethylamino)-2-methylpropan-2-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1-benzothiophene-2-carboxamide
CID 18447764
4-chloro-N-[[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918995
N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]propanamide
CID 40805238
N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
CID 16918866
2,5-dichloro-N-[[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918699
2,4-dichloro-N-[[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]methyl]benzamide
CID 16918546
N-[[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-ethylsulfanylbenzamide
CID 16918926
N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]-2-fluorobenzamide
CID 40896342
ethyl N-[[(3S)-1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate
CID 40896854

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of 5-chloro-N-[[1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide (CID 18447730) is 5-chloro-N-[[1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[[1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[[1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide is CN(C)Cc1nccn1-c1ccc(N2CC(CNC(=O)c3nc4cc(Cl)ccc4s3)CC2=O)cc1.
What is the InChIKey of 5-chloro-N-[[1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is DXMXUCLIQCTRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O2S/c1-30(2)15-22-27-9-10-31(22)18-4-6-19(7-5-18)32-14-16(11-23(32)33)13-28-24(34)25-29-20-12-17(26)3-8-21(20)35-25/h3-10,12,16H,11,13-15H2,1-2H3,(H,28,34).
What are the key properties of 5-chloro-N-[[1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide?
5-chloro-N-[[1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 509.04 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[1-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-5-oxopyrrolidin-3-yl]methyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 18447730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).