(4S)-2-cyclopropyl-9-(2-methylsulfanylacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

C21H28N2O2S — CID 97190134

IUPAC(4S)-2-cyclopropyl-9-(2-methylsulfanylacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESCSCC(=O)N1CCC2(CC1)C[C@@H](c1ccccc1)C(=O)N(C1CC1)C2
InChIInChI=1S/C21H28N2O2S/c1-26-14-19(24)22-11-9-21(10-12-22)13-18(16-5-3-2-4-6-16)20(25)23(15-21)17-7-8-17/h2-6,17-18H,7-15H2,1H3/t18-/m0/s1
InChIKeyKVLKKQKTCTWRNW-SFHVURJKSA-N
MW372.53 g/mol
LogP3.14
Rot. Bonds4

About (4S)-2-cyclopropyl-9-(2-methylsulfanylacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

(4S)-2-cyclopropyl-9-(2-methylsulfanylacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 97190134) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is (4S)-2-cyclopropyl-9-(2-methylsulfanylacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name(4S)-2-cyclopropyl-9-(2-methylsulfanylacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID97190134
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name(4S)-2-cyclopropyl-9-(2-methylsulfanylacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
SMILESCSCC(=O)N1CCC2(CC1)C[C@@H](c1ccccc1)C(=O)N(C1CC1)C2
InChIInChI=1S/C21H28N2O2S/c1-26-14-19(24)22-11-9-21(10-12-22)13-18(16-5-3-2-4-6-16)20(25)23(15-21)17-7-8-17/h2-6,17-18H,7-15H2,1H3/t18-/m0/s1
InChIKeyKVLKKQKTCTWRNW-SFHVURJKSA-N
XLogP3.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.53
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-2-cyclopropyl-9-(2-ethoxyacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
CID 97207725
2-cyclopropyl-9-(3-methoxypropanoyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72852359
ethyl 2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 72893524
9-(cyclobutanecarbonyl)-2-cyclopropyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72935461
(4R)-2-cyclopropyl-9-(4-methylbenzoyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
CID 97452334
(4S)-2-cyclopropyl-4-phenyl-9-[2-(1,2,4-triazol-1-yl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97434858
(4S)-2-cyclopropyl-4-phenyl-9-(pyridine-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97194577
(4R)-2-cyclopropyl-9-methylsulfonyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
CID 97138426
(4R)-2-cyclopropyl-4-phenyl-9-(1H-pyrrole-3-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97205163
2-[(4R)-2-cyclopropyl-3-oxo-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl]-N-ethylacetamide
CID 97116302
2-cyclopropyl-9-(2-ethoxyethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
CID 72936317
(4S)-2-cyclopropyl-4-phenyl-9-piperidin-4-yl-2,9-diazaspiro[5.5]undecan-3-one
CID 97122546

Frequently Asked Questions

What is the IUPAC name of (4S)-2-cyclopropyl-9-(2-methylsulfanylacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of (4S)-2-cyclopropyl-9-(2-methylsulfanylacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one (CID 97190134) is (4S)-2-cyclopropyl-9-(2-methylsulfanylacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for (4S)-2-cyclopropyl-9-(2-methylsulfanylacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for (4S)-2-cyclopropyl-9-(2-methylsulfanylacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one is CSCC(=O)N1CCC2(CC1)C[C@@H](c1ccccc1)C(=O)N(C1CC1)C2.
What is the InChIKey of (4S)-2-cyclopropyl-9-(2-methylsulfanylacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is KVLKKQKTCTWRNW-SFHVURJKSA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-26-14-19(24)22-11-9-21(10-12-22)13-18(16-5-3-2-4-6-16)20(25)23(15-21)17-7-8-17/h2-6,17-18H,7-15H2,1H3/t18-/m0/s1.
What are the key properties of (4S)-2-cyclopropyl-9-(2-methylsulfanylacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one?
(4S)-2-cyclopropyl-9-(2-methylsulfanylacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 372.53 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-cyclopropyl-9-(2-methylsulfanylacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 97190134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).