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

C17H20N4O2S — CID 90625563

IUPAC1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-(3-phenylpropyl)urea
SMILESO=C(NCCCc1ccccc1)Nc1nc2c(s1)C(=O)NCCC2
InChIInChI=1S/C17H20N4O2S/c22-15-14-13(9-5-10-18-15)20-17(24-14)21-16(23)19-11-4-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,18,22)(H2,19,20,21,23)
InChIKeyYJSFEEYCZJHQCX-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.57
Rot. Bonds5

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

1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-(3-phenylpropyl)urea (PubChem CID 90625563) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-(3-phenylpropyl)urea.

Molecular Properties

Compound Name1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-(3-phenylpropyl)urea
PubChem CID90625563
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-(3-phenylpropyl)urea
SMILESO=C(NCCCc1ccccc1)Nc1nc2c(s1)C(=O)NCCC2
InChIInChI=1S/C17H20N4O2S/c22-15-14-13(9-5-10-18-15)20-17(24-14)21-16(23)19-11-4-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,18,22)(H2,19,20,21,23)
InChIKeyYJSFEEYCZJHQCX-UHFFFAOYSA-N
XLogP2.57
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(naphthalen-1-ylmethyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)urea
CID 90625555
1-(2-fluorophenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)urea
CID 90625544
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)naphthalene-1-carboxamide
CID 90625368
2-benzoyl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
CID 90625280
2-naphthalen-1-yl-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)acetamide
CID 90625397
2-iodo-N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)benzamide
CID 90625349
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)naphthalene-2-carboxamide
CID 90625369
N-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-1,2-oxazole-5-carboxamide
CID 90625255
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)-2-pyrazol-1-ylacetamide
CID 72719997
1-(2,3-dimethoxyphenyl)-3-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)urea
CID 90625551

Frequently Asked Questions

What is the IUPAC name of 1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-(3-phenylpropyl)urea?
The IUPAC name of 1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-(3-phenylpropyl)urea (CID 90625563) is 1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-(3-phenylpropyl)urea.
What is the SMILES notation for 1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-(3-phenylpropyl)urea?
The canonical SMILES for 1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-(3-phenylpropyl)urea is O=C(NCCCc1ccccc1)Nc1nc2c(s1)C(=O)NCCC2.
What is the InChIKey of 1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-(3-phenylpropyl)urea?
The InChIKey is YJSFEEYCZJHQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c22-15-14-13(9-5-10-18-15)20-17(24-14)21-16(23)19-11-4-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2,(H,18,22)(H2,19,20,21,23).
What are the key properties of 1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-(3-phenylpropyl)urea?
1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-(3-phenylpropyl)urea has a molecular weight of 344.44 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-oxo-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-c]azepin-2-yl)-3-(3-phenylpropyl)urea is sourced from PubChem (CID 90625563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).