(3S,4S)-N-(1,3-benzothiazol-5-yl)-1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-3-fluoropiperidine-4-carboxamide

C17H17ClFN5O3S2 — CID 162522987

IUPAC(3S,4S)-N-(1,3-benzothiazol-5-yl)-1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-3-fluoropiperidine-4-carboxamide
SMILESCn1ncc(S(=O)(=O)N2CC[C@@H](C(=O)Nc3ccc4scnc4c3)[C@H](F)C2)c1Cl
InChIInChI=1S/C17H17ClFN5O3S2/c1-23-16(18)15(7-21-23)29(26,27)24-5-4-11(12(19)8-24)17(25)22-10-2-3-14-13(6-10)20-9-28-14/h2-3,6-7,9,11-12H,4-5,8H2,1H3,(H,22,25)/t11-,12-/m1/s1
InChIKeyIYISGZCTJCPVJL-VXGBXAGGSA-N
MW457.94 g/mol
LogP2.67
Rot. Bonds4

About (3S,4S)-N-(1,3-benzothiazol-5-yl)-1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-3-fluoropiperidine-4-carboxamide

(3S,4S)-N-(1,3-benzothiazol-5-yl)-1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-3-fluoropiperidine-4-carboxamide (PubChem CID 162522987) has the molecular formula C17H17ClFN5O3S2 and a molecular weight of 457.94 g/mol. Its IUPAC name is (3S,4S)-N-(1,3-benzothiazol-5-yl)-1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-3-fluoropiperidine-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(1,3-benzothiazol-5-yl)-1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-3-fluoropiperidine-4-carboxamide
PubChem CID162522987
Molecular FormulaC17H17ClFN5O3S2
Molecular Weight457.94 g/mol
Exact Mass457.04
IUPAC Name(3S,4S)-N-(1,3-benzothiazol-5-yl)-1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-3-fluoropiperidine-4-carboxamide
SMILESCn1ncc(S(=O)(=O)N2CC[C@@H](C(=O)Nc3ccc4scnc4c3)[C@H](F)C2)c1Cl
InChIInChI=1S/C17H17ClFN5O3S2/c1-23-16(18)15(7-21-23)29(26,27)24-5-4-11(12(19)8-24)17(25)22-10-2-3-14-13(6-10)20-9-28-14/h2-3,6-7,9,11-12H,4-5,8H2,1H3,(H,22,25)/t11-,12-/m1/s1
InChIKeyIYISGZCTJCPVJL-VXGBXAGGSA-N
XLogP2.67
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3S,4S)-N-(1,3-benzothiazol-5-yl)-1-[(6-chloro-3-pyridinyl)sulfonyl]-3-fluoropiperidine-4-carboxamide
CID 162523095
(3S,4S)-N-(1,3-benzothiazol-5-yl)-3-fluoro-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 162523016
N-(1,3-benzothiazol-5-yl)-1-(2-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 162522988
(3R)-N-(1,3-benzothiazol-5-yl)-1-quinolin-6-ylsulfonylpyrrolidine-3-carboxamide
CID 162523062
(3R)-N-(1,3-benzothiazol-5-yl)-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)pyrrolidine-3-carboxamide
CID 162522975
N-(1,3-benzothiazol-5-yl)-1-(oxan-4-yl)piperidine-3-carboxamide
CID 131895532
N-(1,3-benzothiazol-5-yl)-1-(1,3-dimethylpyrazol-4-yl)sulfonyl-4-methylpiperidine-4-carboxamide
CID 162523116
1-(1,3-benzothiazol-5-yl)-3-[[(3R)-1-(3-methoxypropyl)pyrrolidin-3-yl]methyl]urea
CID 97437618
N-(1,3-benzothiazol-5-yl)-4-(cyclopropanecarbonyl)-1,4-diazepane-1-carboxamide
CID 99830066
1-(1,3-benzothiazol-5-ylcarbamoyl)piperidine-3-carboxylic acid
CID 122078635
(2R)-N-(1,3-benzothiazol-6-yl)-1-(5-chlorothiophen-2-yl)sulfonylpiperidine-2-carboxamide
CID 29259646
2-[(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120974405

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(1,3-benzothiazol-5-yl)-1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-3-fluoropiperidine-4-carboxamide?
The IUPAC name of (3S,4S)-N-(1,3-benzothiazol-5-yl)-1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-3-fluoropiperidine-4-carboxamide (CID 162522987) is (3S,4S)-N-(1,3-benzothiazol-5-yl)-1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-3-fluoropiperidine-4-carboxamide.
What is the SMILES notation for (3S,4S)-N-(1,3-benzothiazol-5-yl)-1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-3-fluoropiperidine-4-carboxamide?
The canonical SMILES for (3S,4S)-N-(1,3-benzothiazol-5-yl)-1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-3-fluoropiperidine-4-carboxamide is Cn1ncc(S(=O)(=O)N2CC[C@@H](C(=O)Nc3ccc4scnc4c3)[C@H](F)C2)c1Cl.
What is the InChIKey of (3S,4S)-N-(1,3-benzothiazol-5-yl)-1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-3-fluoropiperidine-4-carboxamide?
The InChIKey is IYISGZCTJCPVJL-VXGBXAGGSA-N. The full InChI is InChI=1S/C17H17ClFN5O3S2/c1-23-16(18)15(7-21-23)29(26,27)24-5-4-11(12(19)8-24)17(25)22-10-2-3-14-13(6-10)20-9-28-14/h2-3,6-7,9,11-12H,4-5,8H2,1H3,(H,22,25)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-N-(1,3-benzothiazol-5-yl)-1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-3-fluoropiperidine-4-carboxamide?
(3S,4S)-N-(1,3-benzothiazol-5-yl)-1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-3-fluoropiperidine-4-carboxamide has a molecular weight of 457.94 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(1,3-benzothiazol-5-yl)-1-(5-chloro-1-methylpyrazol-4-yl)sulfonyl-3-fluoropiperidine-4-carboxamide is sourced from PubChem (CID 162522987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).