2-methyl-7-[(5-methylthiophen-2-yl)methyl]-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide

C19H30N4O2S — CID 131647679

IUPAC2-methyl-7-[(5-methylthiophen-2-yl)methyl]-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
SMILESCc1ccc(CN2CCN(C(=O)NC(C)C)CC3(CC(=O)N(C)C3)C2)s1
InChIInChI=1S/C19H30N4O2S/c1-14(2)20-18(25)23-8-7-22(10-16-6-5-15(3)26-16)12-19(13-23)9-17(24)21(4)11-19/h5-6,14H,7-13H2,1-4H3,(H,20,25)
InChIKeyXJXWZTJPCIEEEZ-UHFFFAOYSA-N
MW378.54 g/mol
LogP2.14
Rot. Bonds3

About 2-methyl-7-[(5-methylthiophen-2-yl)methyl]-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide

2-methyl-7-[(5-methylthiophen-2-yl)methyl]-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide (PubChem CID 131647679) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is 2-methyl-7-[(5-methylthiophen-2-yl)methyl]-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide.

Molecular Properties

Compound Name2-methyl-7-[(5-methylthiophen-2-yl)methyl]-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
PubChem CID131647679
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC Name2-methyl-7-[(5-methylthiophen-2-yl)methyl]-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
SMILESCc1ccc(CN2CCN(C(=O)NC(C)C)CC3(CC(=O)N(C)C3)C2)s1
InChIInChI=1S/C19H30N4O2S/c1-14(2)20-18(25)23-8-7-22(10-16-6-5-15(3)26-16)12-19(13-23)9-17(24)21(4)11-19/h5-6,14H,7-13H2,1-4H3,(H,20,25)
InChIKeyXJXWZTJPCIEEEZ-UHFFFAOYSA-N
XLogP2.14
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5S)-10-acetyl-2-methyl-7-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360072
2-methyl-3-oxo-N-propan-2-yl-7-(pyridin-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 118746301
(5R)-2-methyl-3-oxo-N-propan-2-yl-7-(thiophene-3-carbonyl)-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 97360137
2-ethyl-7-(2-methylpropanoyl)-10-[(5-methylthiophen-2-yl)methyl]-2,7,10-triazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155841072
(5S)-7-N-(4-chlorophenyl)-2-methyl-3-oxo-10-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide
CID 97439023
10-(4-chlorophenyl)sulfonyl-2-methyl-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7-carboxamide
CID 131645269
(5R)-7-(3-methoxybenzoyl)-2-methyl-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide
CID 97439009
(5S)-7-N-[(3-methoxyphenyl)methyl]-2-methyl-3-oxo-10-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-7,10-dicarboxamide
CID 97439026
2-methyl-1-[4-[(5-methylthiophen-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 162374363
(5S)-10-acetyl-7-(furan-2-ylmethyl)-2-methyl-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360063
(5S)-2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360085
(5R)-2-methyl-10-(2-methylpropanoyl)-7-(1,3-thiazol-2-ylmethyl)-2,7,10-triazaspiro[4.6]undecan-3-one
CID 97360086

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[(5-methylthiophen-2-yl)methyl]-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide?
The IUPAC name of 2-methyl-7-[(5-methylthiophen-2-yl)methyl]-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide (CID 131647679) is 2-methyl-7-[(5-methylthiophen-2-yl)methyl]-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide.
What is the SMILES notation for 2-methyl-7-[(5-methylthiophen-2-yl)methyl]-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide?
The canonical SMILES for 2-methyl-7-[(5-methylthiophen-2-yl)methyl]-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide is Cc1ccc(CN2CCN(C(=O)NC(C)C)CC3(CC(=O)N(C)C3)C2)s1.
What is the InChIKey of 2-methyl-7-[(5-methylthiophen-2-yl)methyl]-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide?
The InChIKey is XJXWZTJPCIEEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-14(2)20-18(25)23-8-7-22(10-16-6-5-15(3)26-16)12-19(13-23)9-17(24)21(4)11-19/h5-6,14H,7-13H2,1-4H3,(H,20,25).
What are the key properties of 2-methyl-7-[(5-methylthiophen-2-yl)methyl]-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide?
2-methyl-7-[(5-methylthiophen-2-yl)methyl]-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide has a molecular weight of 378.54 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[(5-methylthiophen-2-yl)methyl]-3-oxo-N-propan-2-yl-2,7,10-triazaspiro[4.6]undecane-10-carboxamide is sourced from PubChem (CID 131647679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).