ethyl 2-[[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate

C20H27N3O4S — CID 4021609

IUPACethyl 2-[[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc(C)cc1
InChIInChI=1S/C20H27N3O4S/c1-3-27-17(24)14-21-19(26)22-10-8-20(9-11-22)23(12-13-28-20)18(25)16-6-4-15(2)5-7-16/h4-7H,3,8-14H2,1-2H3,(H,21,26)
InChIKeyPCZJNRZZNLVWCT-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.25
Rot. Bonds4

About ethyl 2-[[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate

ethyl 2-[[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate (PubChem CID 4021609) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is ethyl 2-[[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate
PubChem CID4021609
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Nameethyl 2-[[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc(C)cc1
InChIInChI=1S/C20H27N3O4S/c1-3-27-17(24)14-21-19(26)22-10-8-20(9-11-22)23(12-13-28-20)18(25)16-6-4-15(2)5-7-16/h4-7H,3,8-14H2,1-2H3,(H,21,26)
InChIKeyPCZJNRZZNLVWCT-UHFFFAOYSA-N
XLogP2.25
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[4-(4-bromobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate
CID 3913135
ethyl 2-[[4-(3-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate
CID 3879520
3,3-dimethyl-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 3548517
4-(4-bromobenzoyl)-N-ethyl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3439300
4-(4-tert-butylbenzoyl)-N-(4-methylphenyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 5211128
[4-(4-tert-butylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 5214428
N-butyl-4-(4-fluorobenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 4527449
ethyl 4-[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-4-oxobutanoate
CID 42774053
4-(4-methylbenzoyl)-N-naphthalen-1-yl-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3356898
2-chloro-1-[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]propan-1-one
CID 3886223
N-(2,4-difluorophenyl)-4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carboxamide
CID 3351880
[4-(3-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-(4-methylphenyl)methanone
CID 42774046

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate (CID 4021609) is ethyl 2-[[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate is CCOC(=O)CNC(=O)N1CCC2(CC1)SCCN2C(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-[[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate?
The InChIKey is PCZJNRZZNLVWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-3-27-17(24)14-21-19(26)22-10-8-20(9-11-22)23(12-13-28-20)18(25)16-6-4-15(2)5-7-16/h4-7H,3,8-14H2,1-2H3,(H,21,26).
What are the key properties of ethyl 2-[[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate?
ethyl 2-[[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate has a molecular weight of 405.52 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(4-methylbenzoyl)-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl]amino]acetate is sourced from PubChem (CID 4021609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).