(3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide

C21H29N5OS — CID 95555545

IUPAC(3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCc1nccs1)[C@H]1CCCN(C2CCN(Cc3ccncc3)CC2)C1
InChIInChI=1S/C21H29N5OS/c27-21(24-14-20-23-9-13-28-20)18-2-1-10-26(16-18)19-5-11-25(12-6-19)15-17-3-7-22-8-4-17/h3-4,7-9,13,18-19H,1-2,5-6,10-12,14-16H2,(H,24,27)/t18-/m0/s1
InChIKeyNHNBJGZCLUFTDV-SFHVURJKSA-N
MW399.56 g/mol
LogP2.53
Rot. Bonds6

About (3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide

(3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 95555545) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is (3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
PubChem CID95555545
Molecular FormulaC21H29N5OS
Molecular Weight399.56 g/mol
Exact Mass399.21
IUPAC Name(3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
SMILESO=C(NCc1nccs1)[C@H]1CCCN(C2CCN(Cc3ccncc3)CC2)C1
InChIInChI=1S/C21H29N5OS/c27-21(24-14-20-23-9-13-28-20)18-2-1-10-26(16-18)19-5-11-25(12-6-19)15-17-3-7-22-8-4-17/h3-4,7-9,13,18-19H,1-2,5-6,10-12,14-16H2,(H,24,27)/t18-/m0/s1
InChIKeyNHNBJGZCLUFTDV-SFHVURJKSA-N
XLogP2.53
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
CID 95552488
(3S)-N-benzyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 25288590
1-(1-benzylpiperidin-4-yl)-N-(pyridin-4-ylmethyl)piperidine-3-carboxamide
CID 45169933
(3S)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 96577078
(3S)-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
CID 96580639
(3R)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 95553413
N-[(5-methyl-1,2-oxazol-3-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 56873468
N-cyclopropyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 45172510
N-butyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 45204948
N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 56871662
N-cyclopent-3-en-1-yl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 56873782
1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-[2-(1,2,4-triazol-4-yl)ethyl]piperidine-3-carboxamide
CID 56875334

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide (CID 95555545) is (3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide is O=C(NCc1nccs1)[C@H]1CCCN(C2CCN(Cc3ccncc3)CC2)C1.
What is the InChIKey of (3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide?
The InChIKey is NHNBJGZCLUFTDV-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N5OS/c27-21(24-14-20-23-9-13-28-20)18-2-1-10-26(16-18)19-5-11-25(12-6-19)15-17-3-7-22-8-4-17/h3-4,7-9,13,18-19H,1-2,5-6,10-12,14-16H2,(H,24,27)/t18-/m0/s1.
What are the key properties of (3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide?
(3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 399.56 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 95555545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).