1,10-dimethyl-4-(5-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one

C16H25N3O3S2 — CID 72911028

IUPAC1,10-dimethyl-4-(5-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C)C3(CCC(=O)N(C)CC3)C2)s1
InChIInChI=1S/C16H25N3O3S2/c1-13-4-5-15(23-13)24(21,22)19-11-10-18(3)16(12-19)7-6-14(20)17(2)9-8-16/h4-5H,6-12H2,1-3H3
InChIKeyHEYCVUGRWTVXBI-UHFFFAOYSA-N
MW371.53 g/mol
LogP1.37
Rot. Bonds2

About 1,10-dimethyl-4-(5-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one

1,10-dimethyl-4-(5-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 72911028) has the molecular formula C16H25N3O3S2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 1,10-dimethyl-4-(5-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name1,10-dimethyl-4-(5-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID72911028
Molecular FormulaC16H25N3O3S2
Molecular Weight371.53 g/mol
Exact Mass371.13
IUPAC Name1,10-dimethyl-4-(5-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C)C3(CCC(=O)N(C)CC3)C2)s1
InChIInChI=1S/C16H25N3O3S2/c1-13-4-5-15(23-13)24(21,22)19-11-10-18(3)16(12-19)7-6-14(20)17(2)9-8-16/h4-5H,6-12H2,1-3H3
InChIKeyHEYCVUGRWTVXBI-UHFFFAOYSA-N
XLogP1.37
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-Cyclopentyl-1-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]ethanone
CID 24234666
1,9-Dimethyl-4-[(4-methyl-2-thienyl)sulfonyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
CID 70769470
9-Ethyl-1-methyl-4-[4-(2-thienyl)butanoyl]-1,4,9-triazaspiro[5.6]dodecan-10-one
CID 72841926
(6S)-1,10-dimethyl-4-(3-thiophen-3-ylpropanoyl)-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97141985
(6S)-4-(5-ethylthiophen-2-yl)sulfonyl-1-methyl-1,4,10-triazaspiro[5.6]dodecan-9-one
CID 97147225
1-[4-(4-Fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-thiophen-3-ylpropan-1-one
CID 31794119
N-butyl-1-(5-methylthiophen-2-yl)sulfonyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 55661970
[1-(5-Methylthiophen-2-yl)sulfonylpiperidin-3-yl]-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]methanone
CID 55685632
N-(2,2-dimethylpropyl)-1-(5-methylthiophen-2-yl)sulfonyl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 56530845
Cyclobutyl-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 17403397
2-Isopropyl-9-[(5-methyl-2-thienyl)sulfonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72882509
5-ethyl-N-[2-(2-oxoazepan-1-yl)ethyl]thiophene-2-sulfonamide
CID 71939472

Frequently Asked Questions

What is the IUPAC name of 1,10-dimethyl-4-(5-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of 1,10-dimethyl-4-(5-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 72911028) is 1,10-dimethyl-4-(5-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for 1,10-dimethyl-4-(5-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for 1,10-dimethyl-4-(5-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one is Cc1ccc(S(=O)(=O)N2CCN(C)C3(CCC(=O)N(C)CC3)C2)s1.
What is the InChIKey of 1,10-dimethyl-4-(5-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is HEYCVUGRWTVXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S2/c1-13-4-5-15(23-13)24(21,22)19-11-10-18(3)16(12-19)7-6-14(20)17(2)9-8-16/h4-5H,6-12H2,1-3H3.
What are the key properties of 1,10-dimethyl-4-(5-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
1,10-dimethyl-4-(5-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 371.53 g/mol, XLogP of 1.37, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10-dimethyl-4-(5-methylthiophen-2-yl)sulfonyl-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 72911028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).