5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

C19H25N3O2S2 — CID 118743643

IUPAC5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nc(CN2C(=O)COC3(CCN(Cc4ccsc4)CC3)C2C)cs1
InChIInChI=1S/C19H25N3O2S2/c1-14-19(4-6-21(7-5-19)9-16-3-8-25-12-16)24-11-18(23)22(14)10-17-13-26-15(2)20-17/h3,8,12-14H,4-7,9-11H2,1-2H3
InChIKeyAKWPPDKIXCOCFR-UHFFFAOYSA-N
MW391.56 g/mol
LogP3.30
Rot. Bonds4

About 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one

5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (PubChem CID 118743643) has the molecular formula C19H25N3O2S2 and a molecular weight of 391.56 g/mol. Its IUPAC name is 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
PubChem CID118743643
Molecular FormulaC19H25N3O2S2
Molecular Weight391.56 g/mol
Exact Mass391.14
IUPAC Name5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one
SMILESCc1nc(CN2C(=O)COC3(CCN(Cc4ccsc4)CC3)C2C)cs1
InChIInChI=1S/C19H25N3O2S2/c1-14-19(4-6-21(7-5-19)9-16-3-8-25-12-16)24-11-18(23)22(14)10-17-13-26-15(2)20-17/h3,8,12-14H,4-7,9-11H2,1-2H3
InChIKeyAKWPPDKIXCOCFR-UHFFFAOYSA-N
XLogP3.30
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one (CID 118743643) is 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is Cc1nc(CN2C(=O)COC3(CCN(Cc4ccsc4)CC3)C2C)cs1.
What is the InChIKey of 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is AKWPPDKIXCOCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2S2/c1-14-19(4-6-21(7-5-19)9-16-3-8-25-12-16)24-11-18(23)22(14)10-17-13-26-15(2)20-17/h3,8,12-14H,4-7,9-11H2,1-2H3.
What are the key properties of 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one?
5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 391.56 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-9-(thiophen-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 118743643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).