1-(3-amino-3-oxopropyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

C17H21ClN4O3S — CID 46971683

IUPAC1-(3-amino-3-oxopropyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
SMILESCOc1cc2sc(NC(=O)C3CCCN(CCC(N)=O)C3)nc2cc1Cl
InChIInChI=1S/C17H21ClN4O3S/c1-25-13-8-14-12(7-11(13)18)20-17(26-14)21-16(24)10-3-2-5-22(9-10)6-4-15(19)23/h7-8,10H,2-6,9H2,1H3,(H2,19,23)(H,20,21,24)
InChIKeyGYIJNRVAHYMVMZ-UHFFFAOYSA-N
MW396.90 g/mol
LogP2.48
Rot. Bonds6

About 1-(3-amino-3-oxopropyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

1-(3-amino-3-oxopropyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (PubChem CID 46971683) has the molecular formula C17H21ClN4O3S and a molecular weight of 396.90 g/mol. Its IUPAC name is 1-(3-amino-3-oxopropyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(3-amino-3-oxopropyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
PubChem CID46971683
Molecular FormulaC17H21ClN4O3S
Molecular Weight396.90 g/mol
Exact Mass396.10
IUPAC Name1-(3-amino-3-oxopropyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
SMILESCOc1cc2sc(NC(=O)C3CCCN(CCC(N)=O)C3)nc2cc1Cl
InChIInChI=1S/C17H21ClN4O3S/c1-25-13-8-14-12(7-11(13)18)20-17(26-14)21-16(24)10-3-2-5-22(9-10)6-4-15(19)23/h7-8,10H,2-6,9H2,1H3,(H2,19,23)(H,20,21,24)
InChIKeyGYIJNRVAHYMVMZ-UHFFFAOYSA-N
XLogP2.48
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.90
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorobenzoyl)-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 24600025
N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 16861769
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 952889
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-methylbutanamide
CID 953037
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-4-imidazol-1-ylbutanamide
CID 46969162
N-(6-methoxy-1,3-benzothiazol-2-yl)-1-propanoylpiperidine-3-carboxamide
CID 60521447
5-chloro-N-cyclohexyl-6-methoxy-1,3-benzothiazol-2-amine
CID 82549300
(3R)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
CID 168899979
(3S)-1-(2-amino-2-oxoethyl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 92627037
(2R)-1-(5-chlorothiophen-2-yl)sulfonyl-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 41398144
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(3-fluoropyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
CID 177079634
N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 17100996

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-3-oxopropyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of 1-(3-amino-3-oxopropyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (CID 46971683) is 1-(3-amino-3-oxopropyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(3-amino-3-oxopropyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for 1-(3-amino-3-oxopropyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is COc1cc2sc(NC(=O)C3CCCN(CCC(N)=O)C3)nc2cc1Cl.
What is the InChIKey of 1-(3-amino-3-oxopropyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is GYIJNRVAHYMVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O3S/c1-25-13-8-14-12(7-11(13)18)20-17(26-14)21-16(24)10-3-2-5-22(9-10)6-4-15(19)23/h7-8,10H,2-6,9H2,1H3,(H2,19,23)(H,20,21,24).
What are the key properties of 1-(3-amino-3-oxopropyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
1-(3-amino-3-oxopropyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 396.90 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-3-oxopropyl)-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 46971683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).