N-[6-[[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-methylpiperidine-3-carboxamide

C23H28ClFN4O3S — CID 171674433

IUPACN-[6-[[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-methylpiperidine-3-carboxamide
SMILESCOc1ccc(Cl)c(CC(=O)NC2CCc3nc(NC(=O)C4CCCN(C)C4)sc3C2)c1F
InChIInChI=1S/C23H28ClFN4O3S/c1-29-9-3-4-13(12-29)22(31)28-23-27-17-7-5-14(10-19(17)33-23)26-20(30)11-15-16(24)6-8-18(32-2)21(15)25/h6,8,13-14H,3-5,7,9-12H2,1-2H3,(H,26,30)(H,27,28,31)
InChIKeyGHVGAKDDLHEUMD-UHFFFAOYSA-N
MW495.02 g/mol
LogP3.44
Rot. Bonds6

About N-[6-[[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-methylpiperidine-3-carboxamide

N-[6-[[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-methylpiperidine-3-carboxamide (PubChem CID 171674433) has the molecular formula C23H28ClFN4O3S and a molecular weight of 495.02 g/mol. Its IUPAC name is N-[6-[[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-methylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-[[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-methylpiperidine-3-carboxamide
PubChem CID171674433
Molecular FormulaC23H28ClFN4O3S
Molecular Weight495.02 g/mol
Exact Mass494.16
IUPAC NameN-[6-[[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-methylpiperidine-3-carboxamide
SMILESCOc1ccc(Cl)c(CC(=O)NC2CCc3nc(NC(=O)C4CCCN(C)C4)sc3C2)c1F
InChIInChI=1S/C23H28ClFN4O3S/c1-29-9-3-4-13(12-29)22(31)28-23-27-17-7-5-14(10-19(17)33-23)26-20(30)11-15-16(24)6-8-18(32-2)21(15)25/h6,8,13-14H,3-5,7,9-12H2,1-2H3,(H,26,30)(H,27,28,31)
InChIKeyGHVGAKDDLHEUMD-UHFFFAOYSA-N
XLogP3.44
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[6-[[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-methylpiperidine-3-carboxamide with MolForge

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Related Compounds

1-(3-amino-3-oxopropyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 46971683
(3R)-1-(4-fluorobenzoyl)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-3-carboxamide
CID 97262656
(3S)-1-(4-chlorobenzoyl)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-3-carboxamide
CID 31245852
tert-butyl N-[(6S)-2-[[(4R)-1-methyl-2-oxopiperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]carbamate
CID 124886008
(3R)-N-(3,4-dimethoxyphenyl)-1-methylpiperidine-3-carboxamide
CID 96595344
(3S)-N-(3,4-dichlorophenyl)-1-methylpiperidine-3-carboxamide
CID 96596420
N-(3-chloro-4-methoxyphenyl)-1-methylpyrrolidine-3-carboxamide
CID 110859513
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 43994655
2-(3,4-dimethoxyphenyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 16911849
ethyl 3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 42948294
1-(4-methoxyphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16829109
N-[5-(2,5-dimethoxyphenyl)sulfonyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]cyclobutanecarboxamide
CID 90531434

Frequently Asked Questions

What is the IUPAC name of N-[6-[[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-methylpiperidine-3-carboxamide?
The IUPAC name of N-[6-[[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-methylpiperidine-3-carboxamide (CID 171674433) is N-[6-[[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-methylpiperidine-3-carboxamide.
What is the SMILES notation for N-[6-[[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-methylpiperidine-3-carboxamide?
The canonical SMILES for N-[6-[[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-methylpiperidine-3-carboxamide is COc1ccc(Cl)c(CC(=O)NC2CCc3nc(NC(=O)C4CCCN(C)C4)sc3C2)c1F.
What is the InChIKey of N-[6-[[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-methylpiperidine-3-carboxamide?
The InChIKey is GHVGAKDDLHEUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN4O3S/c1-29-9-3-4-13(12-29)22(31)28-23-27-17-7-5-14(10-19(17)33-23)26-20(30)11-15-16(24)6-8-18(32-2)21(15)25/h6,8,13-14H,3-5,7,9-12H2,1-2H3,(H,26,30)(H,27,28,31).
What are the key properties of N-[6-[[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-methylpiperidine-3-carboxamide?
N-[6-[[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-methylpiperidine-3-carboxamide has a molecular weight of 495.02 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[2-(6-chloro-2-fluoro-3-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-methylpiperidine-3-carboxamide is sourced from PubChem (CID 171674433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).