1-methyl-3-[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)phenyl]imidazolidin-2-one

C17H20N4OS — CID 68824245

IUPAC1-methyl-3-[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)phenyl]imidazolidin-2-one
SMILESCN1CCN(c2ccc(-c3nc4c(s3)CCNCC4)cc2)C1=O
InChIInChI=1S/C17H20N4OS/c1-20-10-11-21(17(20)22)13-4-2-12(3-5-13)16-19-14-6-8-18-9-7-15(14)23-16/h2-5,18H,6-11H2,1H3
InChIKeyBUTQEKSJGNPVFJ-UHFFFAOYSA-N
MW328.44 g/mol
LogP2.37
Rot. Bonds2

About 1-methyl-3-[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)phenyl]imidazolidin-2-one

1-methyl-3-[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)phenyl]imidazolidin-2-one (PubChem CID 68824245) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-methyl-3-[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)phenyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-methyl-3-[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)phenyl]imidazolidin-2-one
PubChem CID68824245
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name1-methyl-3-[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)phenyl]imidazolidin-2-one
SMILESCN1CCN(c2ccc(-c3nc4c(s3)CCNCC4)cc2)C1=O
InChIInChI=1S/C17H20N4OS/c1-20-10-11-21(17(20)22)13-4-2-12(3-5-13)16-19-14-6-8-18-9-7-15(14)23-16/h2-5,18H,6-11H2,1H3
InChIKeyBUTQEKSJGNPVFJ-UHFFFAOYSA-N
XLogP2.37
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)phenyl]imidazolidin-2-one?
The IUPAC name of 1-methyl-3-[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)phenyl]imidazolidin-2-one (CID 68824245) is 1-methyl-3-[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)phenyl]imidazolidin-2-one.
What is the SMILES notation for 1-methyl-3-[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)phenyl]imidazolidin-2-one?
The canonical SMILES for 1-methyl-3-[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)phenyl]imidazolidin-2-one is CN1CCN(c2ccc(-c3nc4c(s3)CCNCC4)cc2)C1=O.
What is the InChIKey of 1-methyl-3-[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)phenyl]imidazolidin-2-one?
The InChIKey is BUTQEKSJGNPVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-20-10-11-21(17(20)22)13-4-2-12(3-5-13)16-19-14-6-8-18-9-7-15(14)23-16/h2-5,18H,6-11H2,1H3.
What are the key properties of 1-methyl-3-[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)phenyl]imidazolidin-2-one?
1-methyl-3-[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)phenyl]imidazolidin-2-one has a molecular weight of 328.44 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)phenyl]imidazolidin-2-one is sourced from PubChem (CID 68824245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).