1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide

C24H27N5O2S — CID 45208265

IUPAC1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide
SMILESCCSc1ncc(CN2CCCCC2C(=O)Nc2ccc(Oc3cccnc3)cc2)cn1
InChIInChI=1S/C24H27N5O2S/c1-2-32-24-26-14-18(15-27-24)17-29-13-4-3-7-22(29)23(30)28-19-8-10-20(11-9-19)31-21-6-5-12-25-16-21/h5-6,8-12,14-16,22H,2-4,7,13,17H2,1H3,(H,28,30)
InChIKeyTXSIVWHNMPTYKC-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.77
Rot. Bonds8

About 1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide

1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide (PubChem CID 45208265) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide
PubChem CID45208265
Molecular FormulaC24H27N5O2S
Molecular Weight449.58 g/mol
Exact Mass449.19
IUPAC Name1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide
SMILESCCSc1ncc(CN2CCCCC2C(=O)Nc2ccc(Oc3cccnc3)cc2)cn1
InChIInChI=1S/C24H27N5O2S/c1-2-32-24-26-14-18(15-27-24)17-29-13-4-3-7-22(29)23(30)28-19-8-10-20(11-9-19)31-21-6-5-12-25-16-21/h5-6,8-12,14-16,22H,2-4,7,13,17H2,1H3,(H,28,30)
InChIKeyTXSIVWHNMPTYKC-UHFFFAOYSA-N
XLogP4.77
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-1-[[5-(methoxymethyl)furan-2-yl]methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide
CID 42522707
(2S)-1-[(E)-2-methylbut-2-enyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide
CID 42533238
(2R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide
CID 42216324
(2R)-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide
CID 25287889
(2S)-N-(6-phenoxy-3-pyridinyl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-2-carboxamide
CID 42198878
N-(4-pyridin-3-yloxyphenyl)cyclopentanecarboxamide
CID 154837757
1-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-3-(4-pyridin-3-yloxyphenyl)urea
CID 124755518
(2S)-N-(2-methylimidazo[1,2-a]pyridin-6-yl)-1-(pyridin-3-ylmethyl)piperidine-2-carboxamide
CID 95622313
1-[(1-ethylimidazol-2-yl)methyl]-N-(6-phenoxy-3-pyridinyl)piperidine-2-carboxamide
CID 56704411
(2S)-N-(6-phenoxy-3-pyridinyl)-1-(pyridin-2-ylmethyl)piperidine-2-carboxamide
CID 42518595
1-[(4-fluorophenyl)methyl]-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 136512014
(2R)-N-(6-phenoxy-3-pyridinyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidine-2-carboxamide
CID 42099019

Frequently Asked Questions

What is the IUPAC name of 1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide?
The IUPAC name of 1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide (CID 45208265) is 1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide.
What is the SMILES notation for 1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide?
The canonical SMILES for 1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide is CCSc1ncc(CN2CCCCC2C(=O)Nc2ccc(Oc3cccnc3)cc2)cn1.
What is the InChIKey of 1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide?
The InChIKey is TXSIVWHNMPTYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-2-32-24-26-14-18(15-27-24)17-29-13-4-3-7-22(29)23(30)28-19-8-10-20(11-9-19)31-21-6-5-12-25-16-21/h5-6,8-12,14-16,22H,2-4,7,13,17H2,1H3,(H,28,30).
What are the key properties of 1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide?
1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide has a molecular weight of 449.58 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-(4-pyridin-3-yloxyphenyl)piperidine-2-carboxamide is sourced from PubChem (CID 45208265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).