(3S,4S)-N-(1,3-benzothiazol-5-yl)-3-fluoro-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide

C18H17FN4O3S2 — CID 162523016

IUPAC(3S,4S)-N-(1,3-benzothiazol-5-yl)-3-fluoro-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(Nc1ccc2scnc2c1)[C@@H]1CCN(S(=O)(=O)c2cccnc2)C[C@H]1F
InChIInChI=1S/C18H17FN4O3S2/c19-15-10-23(28(25,26)13-2-1-6-20-9-13)7-5-14(15)18(24)22-12-3-4-17-16(8-12)21-11-27-17/h1-4,6,8-9,11,14-15H,5,7,10H2,(H,22,24)/t14-,15-/m1/s1
InChIKeyIFVSCNKEWCSTJR-HUUCEWRRSA-N
MW420.49 g/mol
LogP2.68
Rot. Bonds4

About (3S,4S)-N-(1,3-benzothiazol-5-yl)-3-fluoro-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide

(3S,4S)-N-(1,3-benzothiazol-5-yl)-3-fluoro-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide (PubChem CID 162523016) has the molecular formula C18H17FN4O3S2 and a molecular weight of 420.49 g/mol. Its IUPAC name is (3S,4S)-N-(1,3-benzothiazol-5-yl)-3-fluoro-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(1,3-benzothiazol-5-yl)-3-fluoro-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
PubChem CID162523016
Molecular FormulaC18H17FN4O3S2
Molecular Weight420.49 g/mol
Exact Mass420.07
IUPAC Name(3S,4S)-N-(1,3-benzothiazol-5-yl)-3-fluoro-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(Nc1ccc2scnc2c1)[C@@H]1CCN(S(=O)(=O)c2cccnc2)C[C@H]1F
InChIInChI=1S/C18H17FN4O3S2/c19-15-10-23(28(25,26)13-2-1-6-20-9-13)7-5-14(15)18(24)22-12-3-4-17-16(8-12)21-11-27-17/h1-4,6,8-9,11,14-15H,5,7,10H2,(H,22,24)/t14-,15-/m1/s1
InChIKeyIFVSCNKEWCSTJR-HUUCEWRRSA-N
XLogP2.68
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(1,3-benzothiazol-5-yl)-3-fluoro-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of (3S,4S)-N-(1,3-benzothiazol-5-yl)-3-fluoro-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide (CID 162523016) is (3S,4S)-N-(1,3-benzothiazol-5-yl)-3-fluoro-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for (3S,4S)-N-(1,3-benzothiazol-5-yl)-3-fluoro-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for (3S,4S)-N-(1,3-benzothiazol-5-yl)-3-fluoro-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide is O=C(Nc1ccc2scnc2c1)[C@@H]1CCN(S(=O)(=O)c2cccnc2)C[C@H]1F.
What is the InChIKey of (3S,4S)-N-(1,3-benzothiazol-5-yl)-3-fluoro-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is IFVSCNKEWCSTJR-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H17FN4O3S2/c19-15-10-23(28(25,26)13-2-1-6-20-9-13)7-5-14(15)18(24)22-12-3-4-17-16(8-12)21-11-27-17/h1-4,6,8-9,11,14-15H,5,7,10H2,(H,22,24)/t14-,15-/m1/s1.
What are the key properties of (3S,4S)-N-(1,3-benzothiazol-5-yl)-3-fluoro-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide?
(3S,4S)-N-(1,3-benzothiazol-5-yl)-3-fluoro-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(1,3-benzothiazol-5-yl)-3-fluoro-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 162523016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).