1-(2-methyl-3-methylsulfanylpropanoyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide

C20H31N5O2S — CID 136540184

IUPAC1-(2-methyl-3-methylsulfanylpropanoyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide
SMILESCSCC(C)C(=O)N1CCC(C(=O)NC2CCN(c3ncccn3)CC2)CC1
InChIInChI=1S/C20H31N5O2S/c1-15(14-28-2)19(27)24-10-4-16(5-11-24)18(26)23-17-6-12-25(13-7-17)20-21-8-3-9-22-20/h3,8-9,15-17H,4-7,10-14H2,1-2H3,(H,23,26)
InChIKeyKIGBCSYVOAOEGD-UHFFFAOYSA-N
MW405.57 g/mol
LogP1.80
Rot. Bonds6

About 1-(2-methyl-3-methylsulfanylpropanoyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide

1-(2-methyl-3-methylsulfanylpropanoyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide (PubChem CID 136540184) has the molecular formula C20H31N5O2S and a molecular weight of 405.57 g/mol. Its IUPAC name is 1-(2-methyl-3-methylsulfanylpropanoyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-methyl-3-methylsulfanylpropanoyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide
PubChem CID136540184
Molecular FormulaC20H31N5O2S
Molecular Weight405.57 g/mol
Exact Mass405.22
IUPAC Name1-(2-methyl-3-methylsulfanylpropanoyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide
SMILESCSCC(C)C(=O)N1CCC(C(=O)NC2CCN(c3ncccn3)CC2)CC1
InChIInChI=1S/C20H31N5O2S/c1-15(14-28-2)19(27)24-10-4-16(5-11-24)18(26)23-17-6-12-25(13-7-17)20-21-8-3-9-22-20/h3,8-9,15-17H,4-7,10-14H2,1-2H3,(H,23,26)
InChIKeyKIGBCSYVOAOEGD-UHFFFAOYSA-N
XLogP1.80
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(2-methyl-3-methylsulfanylpropanoyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide with MolForge

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Related Compounds

N-cyclohexyl-1-[1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]piperidine-4-carboxamide
CID 60598944
1-pyrazin-2-yl-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide
CID 23609685
3-chloro-2-methyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide
CID 62728860
2-(methylamino)-N-(1-pyrimidin-2-ylpiperidin-4-yl)propanamide
CID 62639471
1-benzylsulfonyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide
CID 55721872
N-cyclohexyl-4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146126
N'-butanoyl-1-pyrimidin-2-ylpiperidine-4-carbohydrazide
CID 23544069
(2S)-2-amino-3-methyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)pentanamide
CID 61172472
trans-(1S,5S)-3,3,5-trimethyl-N-(1-pyrimidin-2-ylpiperidin-4-yl)cyclohexane-1-carboxamide
CID 129398475
(1R,3R,4S)-4-hydroxy-3-methoxy-N-(1-pyrimidin-2-ylpiperidin-4-yl)cyclohexane-1-carboxamide
CID 135107590
N-propyl-1-pyrimidin-2-ylpiperidine-4-carboxamide
CID 3224206
N-propan-2-yl-1-pyrimidin-2-ylpiperidin-4-amine
CID 43675626

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-3-methylsulfanylpropanoyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of 1-(2-methyl-3-methylsulfanylpropanoyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide (CID 136540184) is 1-(2-methyl-3-methylsulfanylpropanoyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-methyl-3-methylsulfanylpropanoyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-(2-methyl-3-methylsulfanylpropanoyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide is CSCC(C)C(=O)N1CCC(C(=O)NC2CCN(c3ncccn3)CC2)CC1.
What is the InChIKey of 1-(2-methyl-3-methylsulfanylpropanoyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide?
The InChIKey is KIGBCSYVOAOEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2S/c1-15(14-28-2)19(27)24-10-4-16(5-11-24)18(26)23-17-6-12-25(13-7-17)20-21-8-3-9-22-20/h3,8-9,15-17H,4-7,10-14H2,1-2H3,(H,23,26).
What are the key properties of 1-(2-methyl-3-methylsulfanylpropanoyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide?
1-(2-methyl-3-methylsulfanylpropanoyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide has a molecular weight of 405.57 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3-methylsulfanylpropanoyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 136540184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).