3-(4-chlorophenyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

C19H22ClN3O2S — CID 155986186

IUPAC3-(4-chlorophenyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCc1nc(CN2CCCC3(CC2)CN(c2ccc(Cl)cc2)C(=O)O3)cs1
InChIInChI=1S/C19H22ClN3O2S/c1-14-21-16(12-26-14)11-22-9-2-7-19(8-10-22)13-23(18(24)25-19)17-5-3-15(20)4-6-17/h3-6,12H,2,7-11,13H2,1H3
InChIKeyLNMFSGSSBXUMST-UHFFFAOYSA-N
MW391.92 g/mol
LogP4.49
Rot. Bonds3

About 3-(4-chlorophenyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one

3-(4-chlorophenyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (PubChem CID 155986186) has the molecular formula C19H22ClN3O2S and a molecular weight of 391.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
PubChem CID155986186
Molecular FormulaC19H22ClN3O2S
Molecular Weight391.92 g/mol
Exact Mass391.11
IUPAC Name3-(4-chlorophenyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
SMILESCc1nc(CN2CCCC3(CC2)CN(c2ccc(Cl)cc2)C(=O)O3)cs1
InChIInChI=1S/C19H22ClN3O2S/c1-14-21-16(12-26-14)11-22-9-2-7-19(8-10-22)13-23(18(24)25-19)17-5-3-15(20)4-6-17/h3-6,12H,2,7-11,13H2,1H3
InChIKeyLNMFSGSSBXUMST-UHFFFAOYSA-N
XLogP4.49
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The IUPAC name of 3-(4-chlorophenyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one (CID 155986186) is 3-(4-chlorophenyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one.
What is the SMILES notation for 3-(4-chlorophenyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The canonical SMILES for 3-(4-chlorophenyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is Cc1nc(CN2CCCC3(CC2)CN(c2ccc(Cl)cc2)C(=O)O3)cs1.
What is the InChIKey of 3-(4-chlorophenyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
The InChIKey is LNMFSGSSBXUMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2S/c1-14-21-16(12-26-14)11-22-9-2-7-19(8-10-22)13-23(18(24)25-19)17-5-3-15(20)4-6-17/h3-6,12H,2,7-11,13H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one?
3-(4-chlorophenyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one has a molecular weight of 391.92 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-9-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxa-3,9-diazaspiro[4.6]undecan-2-one is sourced from PubChem (CID 155986186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).