4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-8-(pyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C25H26N4O3S — CID 134810730

IUPAC4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-8-(pyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCc1nc(CN2C(=O)OC3(CCN(C(=O)c4cccnc4)CC3)C2(C)c2ccccc2)cs1
InChIInChI=1S/C25H26N4O3S/c1-18-27-21(17-33-18)16-29-23(31)32-25(24(29,2)20-8-4-3-5-9-20)10-13-28(14-11-25)22(30)19-7-6-12-26-15-19/h3-9,12,15,17H,10-11,13-14,16H2,1-2H3
InChIKeyPYJWCGJGUPCKDQ-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.39
Rot. Bonds4

About 4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-8-(pyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-8-(pyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 134810730) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-8-(pyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-8-(pyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID134810730
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-8-(pyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCc1nc(CN2C(=O)OC3(CCN(C(=O)c4cccnc4)CC3)C2(C)c2ccccc2)cs1
InChIInChI=1S/C25H26N4O3S/c1-18-27-21(17-33-18)16-29-23(31)32-25(24(29,2)20-8-4-3-5-9-20)10-13-28(14-11-25)22(30)19-7-6-12-26-15-19/h3-9,12,15,17H,10-11,13-14,16H2,1-2H3
InChIKeyPYJWCGJGUPCKDQ-UHFFFAOYSA-N
XLogP4.39
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-8-(pyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-8-(pyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 134810730) is 4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-8-(pyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-8-(pyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-8-(pyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is Cc1nc(CN2C(=O)OC3(CCN(C(=O)c4cccnc4)CC3)C2(C)c2ccccc2)cs1.
What is the InChIKey of 4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-8-(pyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is PYJWCGJGUPCKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-18-27-21(17-33-18)16-29-23(31)32-25(24(29,2)20-8-4-3-5-9-20)10-13-28(14-11-25)22(30)19-7-6-12-26-15-19/h3-9,12,15,17H,10-11,13-14,16H2,1-2H3.
What are the key properties of 4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-8-(pyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-8-(pyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 462.58 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-phenyl-8-(pyridine-3-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 134810730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).