2-propan-2-yl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-5-one

C10H14N2OS — CID 142447919

IUPAC2-propan-2-yl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-5-one
SMILESCC(C)c1nc2c(s1)CCNC(=O)C2
InChIInChI=1S/C10H14N2OS/c1-6(2)10-12-7-5-9(13)11-4-3-8(7)14-10/h6H,3-5H2,1-2H3,(H,11,13)
InChIKeyCPRKPQFJOONAGP-UHFFFAOYSA-N
MW210.30 g/mol
LogP1.48
Rot. Bonds1

About 2-propan-2-yl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-5-one

2-propan-2-yl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-5-one (PubChem CID 142447919) has the molecular formula C10H14N2OS and a molecular weight of 210.30 g/mol. Its IUPAC name is 2-propan-2-yl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-5-one.

Molecular Properties

Compound Name2-propan-2-yl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-5-one
PubChem CID142447919
Molecular FormulaC10H14N2OS
Molecular Weight210.30 g/mol
Exact Mass210.08
IUPAC Name2-propan-2-yl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-5-one
SMILESCC(C)c1nc2c(s1)CCNC(=O)C2
InChIInChI=1S/C10H14N2OS/c1-6(2)10-12-7-5-9(13)11-4-3-8(7)14-10/h6H,3-5H2,1-2H3,(H,11,13)
InChIKeyCPRKPQFJOONAGP-UHFFFAOYSA-N
XLogP1.48
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-5-one?
The IUPAC name of 2-propan-2-yl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-5-one (CID 142447919) is 2-propan-2-yl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-5-one.
What is the SMILES notation for 2-propan-2-yl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-5-one?
The canonical SMILES for 2-propan-2-yl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-5-one is CC(C)c1nc2c(s1)CCNC(=O)C2.
What is the InChIKey of 2-propan-2-yl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-5-one?
The InChIKey is CPRKPQFJOONAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2OS/c1-6(2)10-12-7-5-9(13)11-4-3-8(7)14-10/h6H,3-5H2,1-2H3,(H,11,13).
What are the key properties of 2-propan-2-yl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-5-one?
2-propan-2-yl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-5-one has a molecular weight of 210.30 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-4,6,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-5-one is sourced from PubChem (CID 142447919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).