(3S)-N-[4-(furan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide

C24H27N3O2S — CID 42513888

IUPAC(3S)-N-[4-(furan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(-c2ccco2)cc1)[C@H]1CCCN(Cc2nc3c(s2)CCCC3)C1
InChIInChI=1S/C24H27N3O2S/c28-24(25-19-11-9-17(10-12-19)21-7-4-14-29-21)18-5-3-13-27(15-18)16-23-26-20-6-1-2-8-22(20)30-23/h4,7,9-12,14,18H,1-3,5-6,8,13,15-16H2,(H,25,28)/t18-/m0/s1
InChIKeyLLIRLWQHYZEYMA-SFHVURJKSA-N
MW421.57 g/mol
LogP5.13
Rot. Bonds5

About (3S)-N-[4-(furan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide

(3S)-N-[4-(furan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 42513888) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is (3S)-N-[4-(furan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-(furan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide
PubChem CID42513888
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name(3S)-N-[4-(furan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide
SMILESO=C(Nc1ccc(-c2ccco2)cc1)[C@H]1CCCN(Cc2nc3c(s2)CCCC3)C1
InChIInChI=1S/C24H27N3O2S/c28-24(25-19-11-9-17(10-12-19)21-7-4-14-29-21)18-5-3-13-27(15-18)16-23-26-20-6-1-2-8-22(20)30-23/h4,7,9-12,14,18H,1-3,5-6,8,13,15-16H2,(H,25,28)/t18-/m0/s1
InChIKeyLLIRLWQHYZEYMA-SFHVURJKSA-N
XLogP5.13
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.57
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-(furan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[4-(furan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide (CID 42513888) is (3S)-N-[4-(furan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-(furan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[4-(furan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide is O=C(Nc1ccc(-c2ccco2)cc1)[C@H]1CCCN(Cc2nc3c(s2)CCCC3)C1.
What is the InChIKey of (3S)-N-[4-(furan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide?
The InChIKey is LLIRLWQHYZEYMA-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27N3O2S/c28-24(25-19-11-9-17(10-12-19)21-7-4-14-29-21)18-5-3-13-27(15-18)16-23-26-20-6-1-2-8-22(20)30-23/h4,7,9-12,14,18H,1-3,5-6,8,13,15-16H2,(H,25,28)/t18-/m0/s1.
What are the key properties of (3S)-N-[4-(furan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide?
(3S)-N-[4-(furan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 421.57 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-(furan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 42513888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).