1-(2,3-dimethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)urea

C16H18N4O4S — CID 90625551

IUPAC1-(2,3-dimethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)urea
SMILESCOc1cccc(NC(=O)Nc2nc3c(s2)C(=O)NCCC3)c1OC
InChIInChI=1S/C16H18N4O4S/c1-23-11-7-3-5-9(12(11)24-2)18-15(22)20-16-19-10-6-4-8-17-14(21)13(10)25-16/h3,5,7H,4,6,8H2,1-2H3,(H,17,21)(H2,18,19,20,22)
InChIKeyAPZIMNHHUDCBQF-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.48
Rot. Bonds4

About 1-(2,3-dimethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)urea

1-(2,3-dimethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)urea (PubChem CID 90625551) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 1-(2,3-dimethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)urea.

Molecular Properties

Compound Name1-(2,3-dimethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)urea
PubChem CID90625551
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name1-(2,3-dimethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)urea
SMILESCOc1cccc(NC(=O)Nc2nc3c(s2)C(=O)NCCC3)c1OC
InChIInChI=1S/C16H18N4O4S/c1-23-11-7-3-5-9(12(11)24-2)18-15(22)20-16-19-10-6-4-8-17-14(21)13(10)25-16/h3,5,7H,4,6,8H2,1-2H3,(H,17,21)(H2,18,19,20,22)
InChIKeyAPZIMNHHUDCBQF-UHFFFAOYSA-N
XLogP2.48
TPSA101.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-fluorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)urea
CID 90625544
8-methoxy-2-oxo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)chromene-3-carboxamide
CID 90625463
1-(naphthalen-1-ylmethyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)urea
CID 90625555
2-naphthalen-1-yl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide
CID 90625397
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)naphthalene-1-carboxamide
CID 90625368
3-(dimethylamino)-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
CID 90625460
1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-(3-phenylpropyl)urea
CID 90625563
1-cyclohexyl-3-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)urea
CID 90625530
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)pyridine-3-carboxamide
CID 72719984
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)naphthalene-2-carboxamide
CID 90625369
2-iodo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
CID 90625349
3,4-dimethoxy-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzenesulfonamide
CID 90625591

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)urea?
The IUPAC name of 1-(2,3-dimethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)urea (CID 90625551) is 1-(2,3-dimethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)urea.
What is the SMILES notation for 1-(2,3-dimethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)urea?
The canonical SMILES for 1-(2,3-dimethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)urea is COc1cccc(NC(=O)Nc2nc3c(s2)C(=O)NCCC3)c1OC.
What is the InChIKey of 1-(2,3-dimethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)urea?
The InChIKey is APZIMNHHUDCBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-23-11-7-3-5-9(12(11)24-2)18-15(22)20-16-19-10-6-4-8-17-14(21)13(10)25-16/h3,5,7H,4,6,8H2,1-2H3,(H,17,21)(H2,18,19,20,22).
What are the key properties of 1-(2,3-dimethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)urea?
1-(2,3-dimethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)urea has a molecular weight of 362.41 g/mol, XLogP of 2.48, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)urea is sourced from PubChem (CID 90625551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).