1-cyclohexyl-3-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]urea

C25H27N3O3S — CID 172627314

IUPAC1-cyclohexyl-3-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]urea
SMILESC#CCOCCN1C(=O)c2ccccc2Sc2cc(NC(=O)NC3CCCCC3)ccc21
InChIInChI=1S/C25H27N3O3S/c1-2-15-31-16-14-28-21-13-12-19(27-25(30)26-18-8-4-3-5-9-18)17-23(21)32-22-11-7-6-10-20(22)24(28)29/h1,6-7,10-13,17-18H,3-5,8-9,14-16H2,(H2,26,27,30)
InChIKeyHCMISSCGXHVGAO-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.90
Rot. Bonds6

About 1-cyclohexyl-3-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]urea

1-cyclohexyl-3-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]urea (PubChem CID 172627314) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 1-cyclohexyl-3-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]urea
PubChem CID172627314
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name1-cyclohexyl-3-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]urea
SMILESC#CCOCCN1C(=O)c2ccccc2Sc2cc(NC(=O)NC3CCCCC3)ccc21
InChIInChI=1S/C25H27N3O3S/c1-2-15-31-16-14-28-21-13-12-19(27-25(30)26-18-8-4-3-5-9-18)17-23(21)32-22-11-7-6-10-20(22)24(28)29/h1,6-7,10-13,17-18H,3-5,8-9,14-16H2,(H2,26,27,30)
InChIKeyHCMISSCGXHVGAO-UHFFFAOYSA-N
XLogP4.90
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-cyclohexyl-3-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-3-phenylurea
CID 172627230
6-ethynyl-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]pyridine-3-carboxamide
CID 172627315
N-(5-cyclopropyl-6-oxobenzo[b][1,4]benzothiazepin-2-yl)cyclohexanecarboxamide
CID 53034915
3-(cyanomethyl)-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]benzamide
CID 172627261
5-benzyl-N-cyclooctyl-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 5142267
N-cyclooctyl-6-oxo-5-prop-2-enylbenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4097900
2,2-difluoro-N-[5-(2-methoxyethyl)-6-oxobenzo[b][1,4]benzothiazepin-2-yl]-1,3-benzodioxole-5-carboxamide
CID 172627366
N-cyclopentyl-5-[(2-methylphenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 3251612
N-(6-ethyl-5-oxopyrido[2,3-b][1,5]benzothiazepin-9-yl)cyclobutanecarboxamide
CID 53182619
9H-fluoren-9-ylmethyl N-[4-(cyclohexylcarbamoylamino)phenyl]carbamate
CID 45112398
2-methyl-N-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-3-yl)piperidine-1-carboxamide
CID 4050099
2-(benzenesulfonamido)-N-(6-oxo-5-propylbenzo[b][1,4]benzothiazepin-2-yl)acetamide
CID 53095095

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]urea?
The IUPAC name of 1-cyclohexyl-3-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]urea (CID 172627314) is 1-cyclohexyl-3-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]urea?
The canonical SMILES for 1-cyclohexyl-3-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]urea is C#CCOCCN1C(=O)c2ccccc2Sc2cc(NC(=O)NC3CCCCC3)ccc21.
What is the InChIKey of 1-cyclohexyl-3-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]urea?
The InChIKey is HCMISSCGXHVGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-2-15-31-16-14-28-21-13-12-19(27-25(30)26-18-8-4-3-5-9-18)17-23(21)32-22-11-7-6-10-20(22)24(28)29/h1,6-7,10-13,17-18H,3-5,8-9,14-16H2,(H2,26,27,30).
What are the key properties of 1-cyclohexyl-3-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]urea?
1-cyclohexyl-3-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]urea has a molecular weight of 449.58 g/mol, XLogP of 4.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[6-oxo-5-(2-prop-2-ynoxyethyl)benzo[b][1,4]benzothiazepin-2-yl]urea is sourced from PubChem (CID 172627314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).