N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide

C25H30N4O3S — CID 43964888

IUPACN-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCOc1ccc(C)c2sc(N(CCCN(C)C)C(=O)C3CC(=O)N(c4ccccc4)C3)nc12
InChIInChI=1S/C25H30N4O3S/c1-17-11-12-20(32-4)22-23(17)33-25(26-22)28(14-8-13-27(2)3)24(31)18-15-21(30)29(16-18)19-9-6-5-7-10-19/h5-7,9-12,18H,8,13-16H2,1-4H3
InChIKeyGIMXAZIXNVTOKX-UHFFFAOYSA-N
MW466.61 g/mol
LogP3.95
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide

N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide (PubChem CID 43964888) has the molecular formula C25H30N4O3S and a molecular weight of 466.61 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
PubChem CID43964888
Molecular FormulaC25H30N4O3S
Molecular Weight466.61 g/mol
Exact Mass466.20
IUPAC NameN-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
SMILESCOc1ccc(C)c2sc(N(CCCN(C)C)C(=O)C3CC(=O)N(c4ccccc4)C3)nc12
InChIInChI=1S/C25H30N4O3S/c1-17-11-12-20(32-4)22-23(17)33-25(26-22)28(14-8-13-27(2)3)24(31)18-15-21(30)29(16-18)19-9-6-5-7-10-19/h5-7,9-12,18H,8,13-16H2,1-4H3
InChIKeyGIMXAZIXNVTOKX-UHFFFAOYSA-N
XLogP3.95
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 43964889
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 43961040
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 43986368
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 43961566
5-chloro-N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
CID 44931273
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-5-methyl-1-phenylpyrazole-4-carboxamide
CID 43965182
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-9H-xanthene-9-carboxamide
CID 43964929
N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 43961041
2-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]acetamide
CID 43965171
N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanylbutanamide;hydrochloride
CID 44937574
(3R)-N-(4-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenyl-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 51696135
N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7510999

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide (CID 43964888) is N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide is COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)C3CC(=O)N(c4ccccc4)C3)nc12.
What is the InChIKey of N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide?
The InChIKey is GIMXAZIXNVTOKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O3S/c1-17-11-12-20(32-4)22-23(17)33-25(26-22)28(14-8-13-27(2)3)24(31)18-15-21(30)29(16-18)19-9-6-5-7-10-19/h5-7,9-12,18H,8,13-16H2,1-4H3.
What are the key properties of N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide?
N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide has a molecular weight of 466.61 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-5-oxo-1-phenylpyrrolidine-3-carboxamide is sourced from PubChem (CID 43964888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).