3-chloro-2,2-dimethyl-1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one

C20H27ClN2O2S — CID 42774047

IUPAC3-chloro-2,2-dimethyl-1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
SMILESCc1cccc(C(=O)N2CCSC23CCN(C(=O)C(C)(C)CCl)CC3)c1
InChIInChI=1S/C20H27ClN2O2S/c1-15-5-4-6-16(13-15)17(24)23-11-12-26-20(23)7-9-22(10-8-20)18(25)19(2,3)14-21/h4-6,13H,7-12,14H2,1-3H3
InChIKeyIGQDEKCZMQIWCM-UHFFFAOYSA-N
MW394.97 g/mol
LogP3.77
Rot. Bonds3

About 3-chloro-2,2-dimethyl-1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one

3-chloro-2,2-dimethyl-1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one (PubChem CID 42774047) has the molecular formula C20H27ClN2O2S and a molecular weight of 394.97 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
PubChem CID42774047
Molecular FormulaC20H27ClN2O2S
Molecular Weight394.97 g/mol
Exact Mass394.15
IUPAC Name3-chloro-2,2-dimethyl-1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
SMILESCc1cccc(C(=O)N2CCSC23CCN(C(=O)C(C)(C)CCl)CC3)c1
InChIInChI=1S/C20H27ClN2O2S/c1-15-5-4-6-16(13-15)17(24)23-11-12-26-20(23)7-9-22(10-8-20)18(25)19(2,3)14-21/h4-6,13H,7-12,14H2,1-3H3
InChIKeyIGQDEKCZMQIWCM-UHFFFAOYSA-N
XLogP3.77
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.97
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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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
3-chloro-1-[4-(3,5-dimethoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-2,2-dimethylpropan-1-one
CID 3610837
1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylpropan-1-one
CID 4026257
ethyl 4-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
CID 42774053
N-(2-bromophenyl)-4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4680559
(8-benzylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-(3-methylphenyl)methanone
CID 4652657
1-[4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 42774035
N-tert-butyl-4-(3-chlorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 42774105
3,3-dimethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 3548517
[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 5214428
1-[4-(3-nitrobenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 42773830

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
The IUPAC name of 3-chloro-2,2-dimethyl-1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one (CID 42774047) is 3-chloro-2,2-dimethyl-1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one.
What is the SMILES notation for 3-chloro-2,2-dimethyl-1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
The canonical SMILES for 3-chloro-2,2-dimethyl-1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one is Cc1cccc(C(=O)N2CCSC23CCN(C(=O)C(C)(C)CCl)CC3)c1.
What is the InChIKey of 3-chloro-2,2-dimethyl-1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
The InChIKey is IGQDEKCZMQIWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O2S/c1-15-5-4-6-16(13-15)17(24)23-11-12-26-20(23)7-9-22(10-8-20)18(25)19(2,3)14-21/h4-6,13H,7-12,14H2,1-3H3.
What are the key properties of 3-chloro-2,2-dimethyl-1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one?
3-chloro-2,2-dimethyl-1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one has a molecular weight of 394.97 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-1-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one is sourced from PubChem (CID 42774047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).