(2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-pyridin-3-ylsulfonylpiperidine-2-carboxamide

C21H22N4O4S2 — CID 53347900

IUPAC(2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-pyridin-3-ylsulfonylpiperidine-2-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3cccnc3)n2)cc1
InChIInChI=1S/C21H22N4O4S2/c1-29-16-9-7-15(8-10-16)18-14-30-21(23-18)24-20(26)19-6-2-3-12-25(19)31(27,28)17-5-4-11-22-13-17/h4-5,7-11,13-14,19H,2-3,6,12H2,1H3,(H,23,24,26)/t19-/m1/s1
InChIKeySDELEDYMMRUSJK-LJQANCHMSA-N
MW458.57 g/mol
LogP3.40
Rot. Bonds6

About (2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-pyridin-3-ylsulfonylpiperidine-2-carboxamide

(2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-pyridin-3-ylsulfonylpiperidine-2-carboxamide (PubChem CID 53347900) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is (2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-pyridin-3-ylsulfonylpiperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-pyridin-3-ylsulfonylpiperidine-2-carboxamide
PubChem CID53347900
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC Name(2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-pyridin-3-ylsulfonylpiperidine-2-carboxamide
SMILESCOc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3cccnc3)n2)cc1
InChIInChI=1S/C21H22N4O4S2/c1-29-16-9-7-15(8-10-16)18-14-30-21(23-18)24-20(26)19-6-2-3-12-25(19)31(27,28)17-5-4-11-22-13-17/h4-5,7-11,13-14,19H,2-3,6,12H2,1H3,(H,23,24,26)/t19-/m1/s1
InChIKeySDELEDYMMRUSJK-LJQANCHMSA-N
XLogP3.40
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-pyridin-3-ylsulfonylpiperidine-2-carboxamide?
The IUPAC name of (2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-pyridin-3-ylsulfonylpiperidine-2-carboxamide (CID 53347900) is (2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-pyridin-3-ylsulfonylpiperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-pyridin-3-ylsulfonylpiperidine-2-carboxamide?
The canonical SMILES for (2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-pyridin-3-ylsulfonylpiperidine-2-carboxamide is COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3cccnc3)n2)cc1.
What is the InChIKey of (2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-pyridin-3-ylsulfonylpiperidine-2-carboxamide?
The InChIKey is SDELEDYMMRUSJK-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-29-16-9-7-15(8-10-16)18-14-30-21(23-18)24-20(26)19-6-2-3-12-25(19)31(27,28)17-5-4-11-22-13-17/h4-5,7-11,13-14,19H,2-3,6,12H2,1H3,(H,23,24,26)/t19-/m1/s1.
What are the key properties of (2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-pyridin-3-ylsulfonylpiperidine-2-carboxamide?
(2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-pyridin-3-ylsulfonylpiperidine-2-carboxamide has a molecular weight of 458.57 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-pyridin-3-ylsulfonylpiperidine-2-carboxamide is sourced from PubChem (CID 53347900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).