[3-[(5-chlorothiophene-2-carbonyl)amino]oxolan-3-yl] N-(5,5-difluoro-3-methyl-2,4-dihydro-1H-3-benzazepin-8-yl)carbamate

C21H22ClF2N3O4S — CID 67455860

IUPAC[3-[(5-chlorothiophene-2-carbonyl)amino]oxolan-3-yl] N-(5,5-difluoro-3-methyl-2,4-dihydro-1H-3-benzazepin-8-yl)carbamate
SMILESCN1CCc2cc(NC(=O)OC3(NC(=O)c4ccc(Cl)s4)CCOC3)ccc2C(F)(F)C1
InChIInChI=1S/C21H22ClF2N3O4S/c1-27-8-6-13-10-14(2-3-15(13)21(23,24)11-27)25-19(29)31-20(7-9-30-12-20)26-18(28)16-4-5-17(22)32-16/h2-5,10H,6-9,11-12H2,1H3,(H,25,29)(H,26,28)
InChIKeyZKAPBBLSRBXMCR-UHFFFAOYSA-N
MW485.94 g/mol
LogP4.08
Rot. Bonds4

About [3-[(5-chlorothiophene-2-carbonyl)amino]oxolan-3-yl] N-(5,5-difluoro-3-methyl-2,4-dihydro-1H-3-benzazepin-8-yl)carbamate

[3-[(5-chlorothiophene-2-carbonyl)amino]oxolan-3-yl] N-(5,5-difluoro-3-methyl-2,4-dihydro-1H-3-benzazepin-8-yl)carbamate (PubChem CID 67455860) has the molecular formula C21H22ClF2N3O4S and a molecular weight of 485.94 g/mol. Its IUPAC name is [3-[(5-chlorothiophene-2-carbonyl)amino]oxolan-3-yl] N-(5,5-difluoro-3-methyl-2,4-dihydro-1H-3-benzazepin-8-yl)carbamate.

Molecular Properties

Compound Name[3-[(5-chlorothiophene-2-carbonyl)amino]oxolan-3-yl] N-(5,5-difluoro-3-methyl-2,4-dihydro-1H-3-benzazepin-8-yl)carbamate
PubChem CID67455860
Molecular FormulaC21H22ClF2N3O4S
Molecular Weight485.94 g/mol
Exact Mass485.10
IUPAC Name[3-[(5-chlorothiophene-2-carbonyl)amino]oxolan-3-yl] N-(5,5-difluoro-3-methyl-2,4-dihydro-1H-3-benzazepin-8-yl)carbamate
SMILESCN1CCc2cc(NC(=O)OC3(NC(=O)c4ccc(Cl)s4)CCOC3)ccc2C(F)(F)C1
InChIInChI=1S/C21H22ClF2N3O4S/c1-27-8-6-13-10-14(2-3-15(13)21(23,24)11-27)25-19(29)31-20(7-9-30-12-20)26-18(28)16-4-5-17(22)32-16/h2-5,10H,6-9,11-12H2,1H3,(H,25,29)(H,26,28)
InChIKeyZKAPBBLSRBXMCR-UHFFFAOYSA-N
XLogP4.08
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.94
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[(5S)-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxolane-3-carboxamide
CID 59621135
(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-(3-methylspiro[2,5-dihydro-1H-3-benzazepine-4,1'-cyclopropane]-8-yl)oxolane-3-carboxamide
CID 59621204
5-chloro-N-[3,4-dimethoxy-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)carbamoyl]cyclopentyl]thiophene-2-carboxamide
CID 15951233
5-chloro-N-[4-methoxy-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxobutan-2-yl]thiophene-2-carboxamide;ethane
CID 143713791
3-[(5-chlorothiophene-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 59621215
(3S)-3-[(5-chlorothiophene-2-carbonyl)amino]oxolane-3-carboxylic acid
CID 59621148
5-chloro-N-[3-(4-hydroxyphenyl)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 70320860
5-chloro-N-[1-[(6-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-8-yl)amino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 59452248
N-[4-(bromomethyl)oxan-4-yl]-5-chlorothiophene-2-carboxamide
CID 106300903
5-chloro-N-[3,4-dihydroxy-1-[2-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)acetyl]cyclopentyl]thiophene-2-carboxamide
CID 159886130
2-methylpropyl 3-[(5-chlorothiophene-2-carbonyl)amino]oxolane-3-carboxylate
CID 68781613
5-chloro-N-[(2R)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxo-4-(2H-tetrazol-5-yl)butan-2-yl]thiophene-2-carboxamide
CID 59452356

Frequently Asked Questions

What is the IUPAC name of [3-[(5-chlorothiophene-2-carbonyl)amino]oxolan-3-yl] N-(5,5-difluoro-3-methyl-2,4-dihydro-1H-3-benzazepin-8-yl)carbamate?
The IUPAC name of [3-[(5-chlorothiophene-2-carbonyl)amino]oxolan-3-yl] N-(5,5-difluoro-3-methyl-2,4-dihydro-1H-3-benzazepin-8-yl)carbamate (CID 67455860) is [3-[(5-chlorothiophene-2-carbonyl)amino]oxolan-3-yl] N-(5,5-difluoro-3-methyl-2,4-dihydro-1H-3-benzazepin-8-yl)carbamate.
What is the SMILES notation for [3-[(5-chlorothiophene-2-carbonyl)amino]oxolan-3-yl] N-(5,5-difluoro-3-methyl-2,4-dihydro-1H-3-benzazepin-8-yl)carbamate?
The canonical SMILES for [3-[(5-chlorothiophene-2-carbonyl)amino]oxolan-3-yl] N-(5,5-difluoro-3-methyl-2,4-dihydro-1H-3-benzazepin-8-yl)carbamate is CN1CCc2cc(NC(=O)OC3(NC(=O)c4ccc(Cl)s4)CCOC3)ccc2C(F)(F)C1.
What is the InChIKey of [3-[(5-chlorothiophene-2-carbonyl)amino]oxolan-3-yl] N-(5,5-difluoro-3-methyl-2,4-dihydro-1H-3-benzazepin-8-yl)carbamate?
The InChIKey is ZKAPBBLSRBXMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N3O4S/c1-27-8-6-13-10-14(2-3-15(13)21(23,24)11-27)25-19(29)31-20(7-9-30-12-20)26-18(28)16-4-5-17(22)32-16/h2-5,10H,6-9,11-12H2,1H3,(H,25,29)(H,26,28).
What are the key properties of [3-[(5-chlorothiophene-2-carbonyl)amino]oxolan-3-yl] N-(5,5-difluoro-3-methyl-2,4-dihydro-1H-3-benzazepin-8-yl)carbamate?
[3-[(5-chlorothiophene-2-carbonyl)amino]oxolan-3-yl] N-(5,5-difluoro-3-methyl-2,4-dihydro-1H-3-benzazepin-8-yl)carbamate has a molecular weight of 485.94 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-chlorothiophene-2-carbonyl)amino]oxolan-3-yl] N-(5,5-difluoro-3-methyl-2,4-dihydro-1H-3-benzazepin-8-yl)carbamate is sourced from PubChem (CID 67455860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).