N-(2-bromophenyl)-4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

C22H24BrN3O2S — CID 4680559

IUPACN-(2-bromophenyl)-4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCc1cccc(C(=O)N2CCSC23CCN(C(=O)Nc2ccccc2Br)CC3)c1
InChIInChI=1S/C22H24BrN3O2S/c1-16-5-4-6-17(15-16)20(27)26-13-14-29-22(26)9-11-25(12-10-22)21(28)24-19-8-3-2-7-18(19)23/h2-8,15H,9-14H2,1H3,(H,24,28)
InChIKeyCQNRXJFEQCBUEC-UHFFFAOYSA-N
MW474.42 g/mol
LogP4.97
Rot. Bonds2

About N-(2-bromophenyl)-4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide

N-(2-bromophenyl)-4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (PubChem CID 4680559) has the molecular formula C22H24BrN3O2S and a molecular weight of 474.42 g/mol. Its IUPAC name is N-(2-bromophenyl)-4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
PubChem CID4680559
Molecular FormulaC22H24BrN3O2S
Molecular Weight474.42 g/mol
Exact Mass473.08
IUPAC NameN-(2-bromophenyl)-4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
SMILESCc1cccc(C(=O)N2CCSC23CCN(C(=O)Nc2ccccc2Br)CC3)c1
InChIInChI=1S/C22H24BrN3O2S/c1-16-5-4-6-17(15-16)20(27)26-13-14-29-22(26)9-11-25(12-10-22)21(28)24-19-8-3-2-7-18(19)23/h2-8,15H,9-14H2,1H3,(H,24,28)
InChIKeyCQNRXJFEQCBUEC-UHFFFAOYSA-N
XLogP4.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3963492
[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 42774046
4-(3-chlorobenzoyl)-N-(2,3-dimethylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3970780
4-(4-methylbenzoyl)-N-naphthalen-1-yl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3356898
3-chloro-2,2-dimethyl-1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 42774047
1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one
CID 4026257
N-(2,4-difluorophenyl)-4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3351880
ethyl 4-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
CID 42774053
4-(4-methylbenzoyl)-N-[3-(trifluoromethyl)phenyl]-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 5031909
(8-benzylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-methylphenyl)methanone
CID 4652657
N-tert-butyl-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42774105
N-(3-bromophenyl)-4-(4-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42773856

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The IUPAC name of N-(2-bromophenyl)-4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide (CID 4680559) is N-(2-bromophenyl)-4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide.
What is the SMILES notation for N-(2-bromophenyl)-4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The canonical SMILES for N-(2-bromophenyl)-4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is Cc1cccc(C(=O)N2CCSC23CCN(C(=O)Nc2ccccc2Br)CC3)c1.
What is the InChIKey of N-(2-bromophenyl)-4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
The InChIKey is CQNRXJFEQCBUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN3O2S/c1-16-5-4-6-17(15-16)20(27)26-13-14-29-22(26)9-11-25(12-10-22)21(28)24-19-8-3-2-7-18(19)23/h2-8,15H,9-14H2,1H3,(H,24,28).
What are the key properties of N-(2-bromophenyl)-4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide?
N-(2-bromophenyl)-4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide has a molecular weight of 474.42 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide is sourced from PubChem (CID 4680559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).