N,N-dimethyl-1-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide

C23H26N4O2S — CID 24561247

IUPACN,N-dimethyl-1-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)CN4CCCC4C(=O)N(C)C)cc3)sc2c1
InChIInChI=1S/C23H26N4O2S/c1-15-6-11-18-20(13-15)30-22(25-18)16-7-9-17(10-8-16)24-21(28)14-27-12-4-5-19(27)23(29)26(2)3/h6-11,13,19H,4-5,12,14H2,1-3H3,(H,24,28)
InChIKeyYRBOPXKYUXOPFE-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.76
Rot. Bonds5

About N,N-dimethyl-1-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide

N,N-dimethyl-1-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide (PubChem CID 24561247) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is N,N-dimethyl-1-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-1-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide
PubChem CID24561247
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC NameN,N-dimethyl-1-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)CN4CCCC4C(=O)N(C)C)cc3)sc2c1
InChIInChI=1S/C23H26N4O2S/c1-15-6-11-18-20(13-15)30-22(25-18)16-7-9-17(10-8-16)24-21(28)14-27-12-4-5-19(27)23(29)26(2)3/h6-11,13,19H,4-5,12,14H2,1-3H3,(H,24,28)
InChIKeyYRBOPXKYUXOPFE-UHFFFAOYSA-N
XLogP3.76
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 60527240
2-iodo-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 5155423
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 60542012
1-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 55816454
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 22197212
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]pyrrolidine-2-carboxamide
CID 6134953
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(4-methylphenyl)urea
CID 19165577
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059109
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]acetamide
CID 55498597
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 19527006
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 19521216
1-(cyclopentylmethyl)-3-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]urea
CID 108902644

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide?
The IUPAC name of N,N-dimethyl-1-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide (CID 24561247) is N,N-dimethyl-1-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N,N-dimethyl-1-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N,N-dimethyl-1-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide is Cc1ccc2nc(-c3ccc(NC(=O)CN4CCCC4C(=O)N(C)C)cc3)sc2c1.
What is the InChIKey of N,N-dimethyl-1-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide?
The InChIKey is YRBOPXKYUXOPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-15-6-11-18-20(13-15)30-22(25-18)16-7-9-17(10-8-16)24-21(28)14-27-12-4-5-19(27)23(29)26(2)3/h6-11,13,19H,4-5,12,14H2,1-3H3,(H,24,28).
What are the key properties of N,N-dimethyl-1-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide?
N,N-dimethyl-1-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 24561247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).