trans-(1S,2S)-2-methyl-N-[4-(4-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]cyclopropane-1-carboxamide

C20H25N3O3S — CID 97262540

IUPACtrans-(1S,2S)-2-methyl-N-[4-(4-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]cyclopropane-1-carboxamide
SMILESC[C@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)N2CCC3(CC2)SCC(=O)N3C)cc1
InChIInChI=1S/C20H25N3O3S/c1-13-11-16(13)18(25)21-15-5-3-14(4-6-15)19(26)23-9-7-20(8-10-23)22(2)17(24)12-27-20/h3-6,13,16H,7-12H2,1-2H3,(H,21,25)/t13-,16-/m0/s1
InChIKeyRAJKDGQMFWMHRP-BBRMVZONSA-N
MW387.51 g/mol
LogP2.42
Rot. Bonds3

About trans-(1S,2S)-2-methyl-N-[4-(4-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]cyclopropane-1-carboxamide

trans-(1S,2S)-2-methyl-N-[4-(4-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 97262540) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is trans-(1S,2S)-2-methyl-N-[4-(4-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-2-methyl-N-[4-(4-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]cyclopropane-1-carboxamide
PubChem CID97262540
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Nametrans-(1S,2S)-2-methyl-N-[4-(4-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]cyclopropane-1-carboxamide
SMILESC[C@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)N2CCC3(CC2)SCC(=O)N3C)cc1
InChIInChI=1S/C20H25N3O3S/c1-13-11-16(13)18(25)21-15-5-3-14(4-6-15)19(26)23-9-7-20(8-10-23)22(2)17(24)12-27-20/h3-6,13,16H,7-12H2,1-2H3,(H,21,25)/t13-,16-/m0/s1
InChIKeyRAJKDGQMFWMHRP-BBRMVZONSA-N
XLogP2.42
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,2R)-2-methyl-N-[4-(4-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]cyclopropane-1-carboxamide
CID 97262539
6-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119136534
trans-(1S,2S)-N-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 97023008
2-methyl-N-[4-(4-methylsulfonylpiperazine-1-carbonyl)phenyl]cyclopropane-1-carboxamide
CID 46429453
cis-(1S,2R)-N-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 97023007
2-methyl-N-[4-(3-methylpiperazine-1-carbonyl)phenyl]cyclopropane-1-carboxamide;hydrochloride
CID 119579414
N-cyclohexyl-4-[4-[(2-methylcyclopropanecarbonyl)amino]benzoyl]piperazine-1-carboxamide
CID 55651049
N-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 46450621
N-[4-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]phenyl]-2-methylcyclopropane-1-carboxamide;hydrochloride
CID 119624288
cis-(1S,2R)-N-[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 38765611
8-benzoyl-4-phenyl-1-thia-4,8-diazaspiro[4.5]decan-3-one
CID 42880770
2-methyl-N-[4-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]phenyl]cyclopropane-1-carboxamide
CID 46450470

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-methyl-N-[4-(4-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-2-methyl-N-[4-(4-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]cyclopropane-1-carboxamide (CID 97262540) is trans-(1S,2S)-2-methyl-N-[4-(4-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-2-methyl-N-[4-(4-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-2-methyl-N-[4-(4-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]cyclopropane-1-carboxamide is C[C@H]1C[C@@H]1C(=O)Nc1ccc(C(=O)N2CCC3(CC2)SCC(=O)N3C)cc1.
What is the InChIKey of trans-(1S,2S)-2-methyl-N-[4-(4-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]cyclopropane-1-carboxamide?
The InChIKey is RAJKDGQMFWMHRP-BBRMVZONSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-13-11-16(13)18(25)21-15-5-3-14(4-6-15)19(26)23-9-7-20(8-10-23)22(2)17(24)12-27-20/h3-6,13,16H,7-12H2,1-2H3,(H,21,25)/t13-,16-/m0/s1.
What are the key properties of trans-(1S,2S)-2-methyl-N-[4-(4-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]cyclopropane-1-carboxamide?
trans-(1S,2S)-2-methyl-N-[4-(4-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 387.51 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-methyl-N-[4-(4-methyl-3-oxo-1-thia-4,8-diazaspiro[4.5]decane-8-carbonyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 97262540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).