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

C22H31N5OS — CID 96580639

IUPAC(3S)-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
SMILESCN(Cc1nccs1)C(=O)[C@H]1CCCN(C2CCN(Cc3ccncc3)CC2)C1
InChIInChI=1S/C22H31N5OS/c1-25(17-21-24-10-14-29-21)22(28)19-3-2-11-27(16-19)20-6-12-26(13-7-20)15-18-4-8-23-9-5-18/h4-5,8-10,14,19-20H,2-3,6-7,11-13,15-17H2,1H3/t19-/m0/s1
InChIKeyWZWKKWOAWPIJJI-IBGZPJMESA-N
MW413.59 g/mol
LogP2.87
Rot. Bonds6

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

(3S)-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide (PubChem CID 96580639) has the molecular formula C22H31N5OS and a molecular weight of 413.59 g/mol. Its IUPAC name is (3S)-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
PubChem CID96580639
Molecular FormulaC22H31N5OS
Molecular Weight413.59 g/mol
Exact Mass413.22
IUPAC Name(3S)-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
SMILESCN(Cc1nccs1)C(=O)[C@H]1CCCN(C2CCN(Cc3ccncc3)CC2)C1
InChIInChI=1S/C22H31N5OS/c1-25(17-21-24-10-14-29-21)22(28)19-3-2-11-27(16-19)20-6-12-26(13-7-20)15-18-4-8-23-9-5-18/h4-5,8-10,14,19-20H,2-3,6-7,11-13,15-17H2,1H3/t19-/m0/s1
InChIKeyWZWKKWOAWPIJJI-IBGZPJMESA-N
XLogP2.87
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-methyl-N-(pyrazin-2-ylmethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 70785258
(3R)-N-[2-(dimethylamino)ethyl]-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 95557690
(3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide
CID 95555545
(3R)-N-(3-hydroxypropyl)-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 95550513
(3R)-N-methyl-N-[(5-methylfuran-2-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 96579526
(3R)-N,N-diethyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 95539498
N-methyl-N-(pyridin-3-ylmethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 70776101
(3R)-N-ethyl-N-(2-hydroxyethyl)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 95553474
1-(1-benzylpiperidin-4-yl)-N-ethyl-N-methylpiperidine-3-carboxamide
CID 45171529
azonan-1-yl-[(3S)-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 96579465
azocan-1-yl-[1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidin-3-yl]methanone
CID 70776604
(3S)-N-ethyl-N-methyl-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
CID 95463543

Frequently Asked Questions

What is the IUPAC name of (3S)-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide (CID 96580639) is (3S)-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide is CN(Cc1nccs1)C(=O)[C@H]1CCCN(C2CCN(Cc3ccncc3)CC2)C1.
What is the InChIKey of (3S)-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide?
The InChIKey is WZWKKWOAWPIJJI-IBGZPJMESA-N. The full InChI is InChI=1S/C22H31N5OS/c1-25(17-21-24-10-14-29-21)22(28)19-3-2-11-27(16-19)20-6-12-26(13-7-20)15-18-4-8-23-9-5-18/h4-5,8-10,14,19-20H,2-3,6-7,11-13,15-17H2,1H3/t19-/m0/s1.
What are the key properties of (3S)-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide?
(3S)-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide has a molecular weight of 413.59 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-methyl-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(1,3-thiazol-2-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 96580639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).