(2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidine-2-carboxamide

C18H21ClN4O4S2 — CID 89044257

IUPAC(2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidine-2-carboxamide
SMILESO=C(Nc1nc2c(Cl)cccc2s1)[C@@H]1CCCCN1C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C18H21ClN4O4S2/c19-12-4-3-6-14-15(12)20-17(28-14)21-16(24)13-5-1-2-7-23(13)18(25)22-8-10-29(26,27)11-9-22/h3-4,6,13H,1-2,5,7-11H2,(H,20,21,24)/t13-/m0/s1
InChIKeyDLUGQCQZXRZMNL-ZDUSSCGKSA-N
MW456.98 g/mol
LogP2.59
Rot. Bonds2

About (2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidine-2-carboxamide

(2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidine-2-carboxamide (PubChem CID 89044257) has the molecular formula C18H21ClN4O4S2 and a molecular weight of 456.98 g/mol. Its IUPAC name is (2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidine-2-carboxamide
PubChem CID89044257
Molecular FormulaC18H21ClN4O4S2
Molecular Weight456.98 g/mol
Exact Mass456.07
IUPAC Name(2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidine-2-carboxamide
SMILESO=C(Nc1nc2c(Cl)cccc2s1)[C@@H]1CCCCN1C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C18H21ClN4O4S2/c19-12-4-3-6-14-15(12)20-17(28-14)21-16(24)13-5-1-2-7-23(13)18(25)22-8-10-29(26,27)11-9-22/h3-4,6,13H,1-2,5,7-11H2,(H,20,21,24)/t13-/m0/s1
InChIKeyDLUGQCQZXRZMNL-ZDUSSCGKSA-N
XLogP2.59
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-N-(4-phenyl-1,3-thiazol-2-yl)piperidine-2-carboxamide
CID 91091124
N-(4-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 42732995
N-(4-chloro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4563812
1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-N-[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]piperidine-2-carboxamide
CID 76831460
trans-(1S,2S)-2-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]cyclopropane-1-carboxylate
CID 7100117
tert-butyl 3-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 172581333
N-benzo[e][1,3]benzothiazol-2-yl-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 55630434
(2R)-N-(4-methyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 2650203
N-(4-chloro-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbenzamide
CID 155519709
N-(4-chloro-1,3-benzothiazol-2-yl)-1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carboxamide
CID 16828311
1-(5-chlorothiophen-2-yl)sulfonyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)piperidine-2-carboxamide
CID 16826725
1-(4-chlorophenyl)sulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 16827796

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidine-2-carboxamide (CID 89044257) is (2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidine-2-carboxamide is O=C(Nc1nc2c(Cl)cccc2s1)[C@@H]1CCCCN1C(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of (2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidine-2-carboxamide?
The InChIKey is DLUGQCQZXRZMNL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H21ClN4O4S2/c19-12-4-3-6-14-15(12)20-17(28-14)21-16(24)13-5-1-2-7-23(13)18(25)22-8-10-29(26,27)11-9-22/h3-4,6,13H,1-2,5,7-11H2,(H,20,21,24)/t13-/m0/s1.
What are the key properties of (2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidine-2-carboxamide?
(2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidine-2-carboxamide has a molecular weight of 456.98 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-chloro-1,3-benzothiazol-2-yl)-1-(1,1-dioxo-1,4-thiazinane-4-carbonyl)piperidine-2-carboxamide is sourced from PubChem (CID 89044257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).