N-methyl-N-(1-methylpiperidin-4-yl)-2-[4-oxo-1-phenyl-8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

C27H35N5O3S — CID 42771938

IUPACN-methyl-N-(1-methylpiperidin-4-yl)-2-[4-oxo-1-phenyl-8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
SMILESCN1CCC(N(C)C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4cccs4)CC3)C2=O)CC1
InChIInChI=1S/C27H35N5O3S/c1-28-14-10-21(11-15-28)29(2)24(33)19-31-20-32(22-7-4-3-5-8-22)27(26(31)35)12-16-30(17-13-27)25(34)23-9-6-18-36-23/h3-9,18,21H,10-17,19-20H2,1-2H3
InChIKeyGNXGFKNZDXWSAT-UHFFFAOYSA-N
MW509.68 g/mol
LogP2.58
Rot. Bonds5

About N-methyl-N-(1-methylpiperidin-4-yl)-2-[4-oxo-1-phenyl-8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

N-methyl-N-(1-methylpiperidin-4-yl)-2-[4-oxo-1-phenyl-8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (PubChem CID 42771938) has the molecular formula C27H35N5O3S and a molecular weight of 509.68 g/mol. Its IUPAC name is N-methyl-N-(1-methylpiperidin-4-yl)-2-[4-oxo-1-phenyl-8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-(1-methylpiperidin-4-yl)-2-[4-oxo-1-phenyl-8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
PubChem CID42771938
Molecular FormulaC27H35N5O3S
Molecular Weight509.68 g/mol
Exact Mass509.25
IUPAC NameN-methyl-N-(1-methylpiperidin-4-yl)-2-[4-oxo-1-phenyl-8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
SMILESCN1CCC(N(C)C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4cccs4)CC3)C2=O)CC1
InChIInChI=1S/C27H35N5O3S/c1-28-14-10-21(11-15-28)29(2)24(33)19-31-20-32(22-7-4-3-5-8-22)27(26(31)35)12-16-30(17-13-27)25(34)23-9-6-18-36-23/h3-9,18,21H,10-17,19-20H2,1-2H3
InChIKeyGNXGFKNZDXWSAT-UHFFFAOYSA-N
XLogP2.58
TPSA67.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.68
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[8-(3-fluorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
CID 3654788
N-benzyl-2-[8-(furan-2-carbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
CID 4093931
N-benzyl-2-[8-(2-chlorobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
CID 4058555
N-benzyl-2-[8-(4-bromobenzoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
CID 4089757
N-benzyl-2-[8-(cyclopentanecarbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
CID 3489356
[4-(1-methyl-4-phenylpiperidin-4-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 110409450
3-[2-[benzyl(methyl)amino]-2-oxoethyl]-N-tert-butyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 24717134
3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-N,N-dimethyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane-8-carboxamide
CID 3958901
2-[8-(3,3-dimethylbutanoyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N,N-diethylacetamide
CID 3537703
N-benzyl-2-[8-(2-methoxyacetyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]-N-methylacetamide
CID 42771956
N,N-diethyl-2-[4-oxo-1-phenyl-8-[(E)-3-phenylprop-2-enoyl]-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
CID 6020296
8-(cyclopentanecarbonyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 3903348

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-2-[4-oxo-1-phenyl-8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?
The IUPAC name of N-methyl-N-(1-methylpiperidin-4-yl)-2-[4-oxo-1-phenyl-8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide (CID 42771938) is N-methyl-N-(1-methylpiperidin-4-yl)-2-[4-oxo-1-phenyl-8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide.
What is the SMILES notation for N-methyl-N-(1-methylpiperidin-4-yl)-2-[4-oxo-1-phenyl-8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?
The canonical SMILES for N-methyl-N-(1-methylpiperidin-4-yl)-2-[4-oxo-1-phenyl-8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is CN1CCC(N(C)C(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4cccs4)CC3)C2=O)CC1.
What is the InChIKey of N-methyl-N-(1-methylpiperidin-4-yl)-2-[4-oxo-1-phenyl-8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?
The InChIKey is GNXGFKNZDXWSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3S/c1-28-14-10-21(11-15-28)29(2)24(33)19-31-20-32(22-7-4-3-5-8-22)27(26(31)35)12-16-30(17-13-27)25(34)23-9-6-18-36-23/h3-9,18,21H,10-17,19-20H2,1-2H3.
What are the key properties of N-methyl-N-(1-methylpiperidin-4-yl)-2-[4-oxo-1-phenyl-8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide?
N-methyl-N-(1-methylpiperidin-4-yl)-2-[4-oxo-1-phenyl-8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide has a molecular weight of 509.68 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(1-methylpiperidin-4-yl)-2-[4-oxo-1-phenyl-8-(thiophene-2-carbonyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide is sourced from PubChem (CID 42771938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).