(5S)-9-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C19H21N3O3S — CID 95715470

IUPAC(5S)-9-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCc1nc(-c2ccccc2)c(C(=O)N2CCC[C@]3(CC2)CNC(=O)O3)s1
InChIInChI=1S/C19H21N3O3S/c1-13-21-15(14-6-3-2-4-7-14)16(26-13)17(23)22-10-5-8-19(9-11-22)12-20-18(24)25-19/h2-4,6-7H,5,8-12H2,1H3,(H,20,24)/t19-/m0/s1
InChIKeyIJJVPJJROHSHIO-IBGZPJMESA-N
MW371.46 g/mol
LogP3.22
Rot. Bonds2

About (5S)-9-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

(5S)-9-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 95715470) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is (5S)-9-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name(5S)-9-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID95715470
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name(5S)-9-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCc1nc(-c2ccccc2)c(C(=O)N2CCC[C@]3(CC2)CNC(=O)O3)s1
InChIInChI=1S/C19H21N3O3S/c1-13-21-15(14-6-3-2-4-7-14)16(26-13)17(23)22-10-5-8-19(9-11-22)12-20-18(24)25-19/h2-4,6-7H,5,8-12H2,1H3,(H,20,24)/t19-/m0/s1
InChIKeyIJJVPJJROHSHIO-IBGZPJMESA-N
XLogP3.22
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methyl-4-phenyl-1,3-thiazol-5-yl)-pyrrolidin-1-ylmethanone
CID 24638936
9-(2,5-dimethyl-1-phenylpyrrole-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 56911018
(4-benzyl-1,4-diazepan-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
CID 30545018
(5R)-9-(2-methylfuran-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95724610
3-fluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120688243
(4-benzylpiperazin-1-yl)-(2-methyl-4-phenyl-1,3-thiazol-5-yl)methanone
CID 9071369
(5R)-9-(2-ethyl-4-methyl-1,3-oxazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95726030
1'-(2,4-dimethyl-1,3-thiazole-5-carbonyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,3'-piperidine]-5-one
CID 110213188
(3R)-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)piperidine-3-carboxylic acid
CID 99821823
9-(indolizine-3-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 162626144
(5R)-9-(4-methyl-2-piperidin-1-ylpyrimidine-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 95721539
(5R)-9-(6-methyl-4-oxopyran-2-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 99936720

Frequently Asked Questions

What is the IUPAC name of (5S)-9-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of (5S)-9-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 95715470) is (5S)-9-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for (5S)-9-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for (5S)-9-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is Cc1nc(-c2ccccc2)c(C(=O)N2CCC[C@]3(CC2)CNC(=O)O3)s1.
What is the InChIKey of (5S)-9-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is IJJVPJJROHSHIO-IBGZPJMESA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-13-21-15(14-6-3-2-4-7-14)16(26-13)17(23)22-10-5-8-19(9-11-22)12-20-18(24)25-19/h2-4,6-7H,5,8-12H2,1H3,(H,20,24)/t19-/m0/s1.
What are the key properties of (5S)-9-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
(5S)-9-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 371.46 g/mol, XLogP of 3.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 95715470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).