N,N-dimethyl-2-[1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-3-yl]quinoline-4-carboxamide

C25H24N4O2S — CID 110251428

IUPACN,N-dimethyl-2-[1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-3-yl]quinoline-4-carboxamide
SMILESCc1nc2ccc(C(=O)N3CCC(c4cc(C(=O)N(C)C)c5ccccc5n4)C3)cc2s1
InChIInChI=1S/C25H24N4O2S/c1-15-26-21-9-8-16(12-23(21)32-15)24(30)29-11-10-17(14-29)22-13-19(25(31)28(2)3)18-6-4-5-7-20(18)27-22/h4-9,12-13,17H,10-11,14H2,1-3H3
InChIKeyMWNNVVVEWPBFMP-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.48
Rot. Bonds3

About N,N-dimethyl-2-[1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-3-yl]quinoline-4-carboxamide

N,N-dimethyl-2-[1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-3-yl]quinoline-4-carboxamide (PubChem CID 110251428) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is N,N-dimethyl-2-[1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-3-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-3-yl]quinoline-4-carboxamide
PubChem CID110251428
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC NameN,N-dimethyl-2-[1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-3-yl]quinoline-4-carboxamide
SMILESCc1nc2ccc(C(=O)N3CCC(c4cc(C(=O)N(C)C)c5ccccc5n4)C3)cc2s1
InChIInChI=1S/C25H24N4O2S/c1-15-26-21-9-8-16(12-23(21)32-15)24(30)29-11-10-17(14-29)22-13-19(25(31)28(2)3)18-6-4-5-7-20(18)27-22/h4-9,12-13,17H,10-11,14H2,1-3H3
InChIKeyMWNNVVVEWPBFMP-UHFFFAOYSA-N
XLogP4.48
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-2-[(3S)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]quinoline-4-carboxamide
CID 92636928
N,N-dimethyl-2-[1-(5-methyl-3-propan-2-yl-1,2-oxazole-4-carbonyl)pyrrolidin-3-yl]quinoline-4-carboxamide
CID 110251426
2-[1-[2-(4-fluorophenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide
CID 110251578
2-[(3S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide
CID 92636960
N,N-dimethyl-2-[1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]quinoline-4-carboxamide
CID 110251599
(2-methyl-1,3-benzothiazol-6-yl)-piperidin-1-ylmethanone
CID 3581764
(2-methyl-1,3-benzothiazol-6-yl)-[3-(6-methyl-4-pyrimidin-5-yl-2-pyridinyl)piperidin-1-yl]methanone
CID 110252485
2-[(3R)-1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethylquinoline-4-carboxamide
CID 92638686
2-[(3S)-1-[4-(methoxymethyl)benzoyl]pyrrolidin-3-yl]-N-(2-methylpropyl)quinoline-4-carboxamide
CID 92637717
1-benzoyl-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 126781974
N-(2-methoxyethyl)-2-[(3R)-1-[2-(methylamino)pyridine-4-carbonyl]pyrrolidin-3-yl]quinoline-4-carboxamide
CID 92637916
[2-[(3R)-1-(1,5-dimethylpyrazole-4-carbonyl)pyrrolidin-3-yl]quinolin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 92638714

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-3-yl]quinoline-4-carboxamide?
The IUPAC name of N,N-dimethyl-2-[1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-3-yl]quinoline-4-carboxamide (CID 110251428) is N,N-dimethyl-2-[1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-3-yl]quinoline-4-carboxamide.
What is the SMILES notation for N,N-dimethyl-2-[1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-3-yl]quinoline-4-carboxamide?
The canonical SMILES for N,N-dimethyl-2-[1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-3-yl]quinoline-4-carboxamide is Cc1nc2ccc(C(=O)N3CCC(c4cc(C(=O)N(C)C)c5ccccc5n4)C3)cc2s1.
What is the InChIKey of N,N-dimethyl-2-[1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-3-yl]quinoline-4-carboxamide?
The InChIKey is MWNNVVVEWPBFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-15-26-21-9-8-16(12-23(21)32-15)24(30)29-11-10-17(14-29)22-13-19(25(31)28(2)3)18-6-4-5-7-20(18)27-22/h4-9,12-13,17H,10-11,14H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-3-yl]quinoline-4-carboxamide?
N,N-dimethyl-2-[1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-3-yl]quinoline-4-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[1-(2-methyl-1,3-benzothiazole-6-carbonyl)pyrrolidin-3-yl]quinoline-4-carboxamide is sourced from PubChem (CID 110251428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).