N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-4-(5-cyclopropylsulfanylpyrimidin-2-yl)-3-methylpiperazine-1-carboxamide;ethane

C28H40N6OS — CID 167450352

IUPACN-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-4-(5-cyclopropylsulfanylpyrimidin-2-yl)-3-methylpiperazine-1-carboxamide;ethane
SMILESCC.CC1CN(C(=O)NC2CC3(C2)CN(Cc2ccccc2)C3)CCN1c1ncc(SC2CC2)cn1
InChIInChI=1S/C26H34N6OS.C2H6/c1-19-15-31(9-10-32(19)24-27-13-23(14-28-24)34-22-7-8-22)25(33)29-21-11-26(12-21)17-30(18-26)16-20-5-3-2-4-6-20;1-2/h2-6,13-14,19,21-22H,7-12,15-18H2,1H3,(H,29,33);1-2H3
InChIKeyCMXZNPKTLPDEHT-UHFFFAOYSA-N
MW508.74 g/mol
LogP4.64
Rot. Bonds6

About N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-4-(5-cyclopropylsulfanylpyrimidin-2-yl)-3-methylpiperazine-1-carboxamide;ethane

N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-4-(5-cyclopropylsulfanylpyrimidin-2-yl)-3-methylpiperazine-1-carboxamide;ethane (PubChem CID 167450352) has the molecular formula C28H40N6OS and a molecular weight of 508.74 g/mol. Its IUPAC name is N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-4-(5-cyclopropylsulfanylpyrimidin-2-yl)-3-methylpiperazine-1-carboxamide;ethane.

Molecular Properties

Compound NameN-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-4-(5-cyclopropylsulfanylpyrimidin-2-yl)-3-methylpiperazine-1-carboxamide;ethane
PubChem CID167450352
Molecular FormulaC28H40N6OS
Molecular Weight508.74 g/mol
Exact Mass508.30
IUPAC NameN-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-4-(5-cyclopropylsulfanylpyrimidin-2-yl)-3-methylpiperazine-1-carboxamide;ethane
SMILESCC.CC1CN(C(=O)NC2CC3(C2)CN(Cc2ccccc2)C3)CCN1c1ncc(SC2CC2)cn1
InChIInChI=1S/C26H34N6OS.C2H6/c1-19-15-31(9-10-32(19)24-27-13-23(14-28-24)34-22-7-8-22)25(33)29-21-11-26(12-21)17-30(18-26)16-20-5-3-2-4-6-20;1-2/h2-6,13-14,19,21-22H,7-12,15-18H2,1H3,(H,29,33);1-2H3
InChIKeyCMXZNPKTLPDEHT-UHFFFAOYSA-N
XLogP4.64
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.74
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-(1-benzylpiperidin-4-yl)-4-(5-cyanopyrimidin-2-yl)-3-methylpiperazine-1-carboxamide
CID 166704402
(2R,5S)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 166071529
(3R,5S)-N-(1-benzylpiperidin-4-yl)-3,5-dimethylpiperidine-1-carboxamide
CID 94493957
N-(1-benzyl-3,3-dimethylpiperidin-4-yl)-3-fluoro-3-methylazetidine-1-carboxamide
CID 146122435
(2-benzyl-2-azaspiro[3.3]heptan-6-yl) (2S,6R)-2,6-dimethyl-4-(5-propan-2-yloxypyrimidin-2-yl)piperazine-1-carboxylate
CID 177077746
N-(1-benzylpiperidin-3-yl)-4-pyrimidin-2-yl-1,4-diazepane-1-carboxamide
CID 119066540
N-[(3S)-1-benzylpyrrolidin-3-yl]-4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carboxamide
CID 122569694
4-benzyl-N-(1-benzyl-5-oxopyrrolidin-3-yl)piperazine-1-carboxamide
CID 108876487
N-(1-benzylpiperidin-3-yl)-2-methyl-2,3-dihydroindole-1-carboxamide
CID 112824331
N-[(3S)-1-benzylpiperidin-3-yl]acetamide
CID 58526543
(2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxamide
CID 166704561
1-benzyl-3-[(3S)-1-benzylpiperidin-3-yl]urea
CID 51941035

Frequently Asked Questions

What is the IUPAC name of N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-4-(5-cyclopropylsulfanylpyrimidin-2-yl)-3-methylpiperazine-1-carboxamide;ethane?
The IUPAC name of N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-4-(5-cyclopropylsulfanylpyrimidin-2-yl)-3-methylpiperazine-1-carboxamide;ethane (CID 167450352) is N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-4-(5-cyclopropylsulfanylpyrimidin-2-yl)-3-methylpiperazine-1-carboxamide;ethane.
What is the SMILES notation for N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-4-(5-cyclopropylsulfanylpyrimidin-2-yl)-3-methylpiperazine-1-carboxamide;ethane?
The canonical SMILES for N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-4-(5-cyclopropylsulfanylpyrimidin-2-yl)-3-methylpiperazine-1-carboxamide;ethane is CC.CC1CN(C(=O)NC2CC3(C2)CN(Cc2ccccc2)C3)CCN1c1ncc(SC2CC2)cn1.
What is the InChIKey of N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-4-(5-cyclopropylsulfanylpyrimidin-2-yl)-3-methylpiperazine-1-carboxamide;ethane?
The InChIKey is CMXZNPKTLPDEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6OS.C2H6/c1-19-15-31(9-10-32(19)24-27-13-23(14-28-24)34-22-7-8-22)25(33)29-21-11-26(12-21)17-30(18-26)16-20-5-3-2-4-6-20;1-2/h2-6,13-14,19,21-22H,7-12,15-18H2,1H3,(H,29,33);1-2H3.
What are the key properties of N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-4-(5-cyclopropylsulfanylpyrimidin-2-yl)-3-methylpiperazine-1-carboxamide;ethane?
N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-4-(5-cyclopropylsulfanylpyrimidin-2-yl)-3-methylpiperazine-1-carboxamide;ethane has a molecular weight of 508.74 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-4-(5-cyclopropylsulfanylpyrimidin-2-yl)-3-methylpiperazine-1-carboxamide;ethane is sourced from PubChem (CID 167450352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).