8-(dimethylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-thiophen-2-yl-1,3-diazaspiro[4.5]decan-2-one

C22H29N3O3S2 — CID 130200943

IUPAC8-(dimethylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-thiophen-2-yl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2cccs2)CCC2(CC1)CN(c1ccccc1CS(C)(=O)=O)C(=O)N2
InChIInChI=1S/C22H29N3O3S2/c1-24(2)22(19-9-6-14-29-19)12-10-21(11-13-22)16-25(20(26)23-21)18-8-5-4-7-17(18)15-30(3,27)28/h4-9,14H,10-13,15-16H2,1-3H3,(H,23,26)
InChIKeyGKWJZMCOHWIAMM-UHFFFAOYSA-N
MW447.63 g/mol
LogP3.59
Rot. Bonds5

About 8-(dimethylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-thiophen-2-yl-1,3-diazaspiro[4.5]decan-2-one

8-(dimethylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-thiophen-2-yl-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 130200943) has the molecular formula C22H29N3O3S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is 8-(dimethylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-thiophen-2-yl-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-(dimethylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-thiophen-2-yl-1,3-diazaspiro[4.5]decan-2-one
PubChem CID130200943
Molecular FormulaC22H29N3O3S2
Molecular Weight447.63 g/mol
Exact Mass447.17
IUPAC Name8-(dimethylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-thiophen-2-yl-1,3-diazaspiro[4.5]decan-2-one
SMILESCN(C)C1(c2cccs2)CCC2(CC1)CN(c1ccccc1CS(C)(=O)=O)C(=O)N2
InChIInChI=1S/C22H29N3O3S2/c1-24(2)22(19-9-6-14-29-19)12-10-21(11-13-22)16-25(20(26)23-21)18-8-5-4-7-17(18)15-30(3,27)28/h4-9,14H,10-13,15-16H2,1-3H3,(H,23,26)
InChIKeyGKWJZMCOHWIAMM-UHFFFAOYSA-N
XLogP3.59
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methylphenyl)-2-(thiophen-2-yl)pyrrolidine-1-carboxamide
CID 4881057
N-(2-propan-2-ylphenyl)-4-thiophen-2-ylsulfonylpiperazine-1-carbothioamide
CID 2543765
US10807988, Example SC_3154
CID 130201005
US10807988, Example SC_3291
CID 130201012
US10807988, Example SC_3290
CID 130201534
1-(2-Ethyl-phenyl)-3-(8-thiophen-2-ylmethyl-8-aza-bicyclo[3.2.1]oct-3-yl)-urea
CID 3217860
N-[2-amino-5-(4-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 71465772
(2S)-N-(2-amino-5-thiophen-2-ylphenyl)-2-methylpyrrolidine-1-carboxamide
CID 71465850
N-[2-amino-5-(5-methylthiophen-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 89158634
US10807988, Example SC_3265
CID 130200877
US10807988, Example SC_3123
CID 130201049
US10807988, Example SC_3264
CID 130201120

Frequently Asked Questions

What is the IUPAC name of 8-(dimethylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-thiophen-2-yl-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-(dimethylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-thiophen-2-yl-1,3-diazaspiro[4.5]decan-2-one (CID 130200943) is 8-(dimethylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-thiophen-2-yl-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-(dimethylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-thiophen-2-yl-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-(dimethylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-thiophen-2-yl-1,3-diazaspiro[4.5]decan-2-one is CN(C)C1(c2cccs2)CCC2(CC1)CN(c1ccccc1CS(C)(=O)=O)C(=O)N2.
What is the InChIKey of 8-(dimethylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-thiophen-2-yl-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is GKWJZMCOHWIAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S2/c1-24(2)22(19-9-6-14-29-19)12-10-21(11-13-22)16-25(20(26)23-21)18-8-5-4-7-17(18)15-30(3,27)28/h4-9,14H,10-13,15-16H2,1-3H3,(H,23,26).
What are the key properties of 8-(dimethylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-thiophen-2-yl-1,3-diazaspiro[4.5]decan-2-one?
8-(dimethylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-thiophen-2-yl-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 447.63 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dimethylamino)-3-[2-(methylsulfonylmethyl)phenyl]-8-thiophen-2-yl-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 130200943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).