(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[(5S)-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxolane-3-carboxamide

C22H26ClN3O3S — CID 59621135

IUPAC(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[(5S)-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxolane-3-carboxamide
SMILESC[C@@H]1CN(C)CCc2ccc(NC(=O)[C@@]3(NC(=O)c4ccc(Cl)s4)CCOC3)cc21
InChIInChI=1S/C22H26ClN3O3S/c1-14-12-26(2)9-7-15-3-4-16(11-17(14)15)24-21(28)22(8-10-29-13-22)25-20(27)18-5-6-19(23)30-18/h3-6,11,14H,7-10,12-13H2,1-2H3,(H,24,28)(H,25,27)/t14-,22-/m1/s1
InChIKeyUQKNTIBWQPBQBG-JLCFBVMHSA-N
MW447.99 g/mol
LogP3.52
Rot. Bonds4

About (3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[(5S)-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxolane-3-carboxamide

(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[(5S)-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxolane-3-carboxamide (PubChem CID 59621135) has the molecular formula C22H26ClN3O3S and a molecular weight of 447.99 g/mol. Its IUPAC name is (3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[(5S)-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[(5S)-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxolane-3-carboxamide
PubChem CID59621135
Molecular FormulaC22H26ClN3O3S
Molecular Weight447.99 g/mol
Exact Mass447.14
IUPAC Name(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[(5S)-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxolane-3-carboxamide
SMILESC[C@@H]1CN(C)CCc2ccc(NC(=O)[C@@]3(NC(=O)c4ccc(Cl)s4)CCOC3)cc21
InChIInChI=1S/C22H26ClN3O3S/c1-14-12-26(2)9-7-15-3-4-16(11-17(14)15)24-21(28)22(8-10-29-13-22)25-20(27)18-5-6-19(23)30-18/h3-6,11,14H,7-10,12-13H2,1-2H3,(H,24,28)(H,25,27)/t14-,22-/m1/s1
InChIKeyUQKNTIBWQPBQBG-JLCFBVMHSA-N
XLogP3.52
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.99
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[(5S)-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxolane-3-carboxamide with MolForge

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Related Compounds

(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
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
[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
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
3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-chloro-4-(pyrrolidine-1-carbonyl)phenyl]oxolane-3-carboxamide
CID 68637675
2-methylpropyl 3-[(5-chlorothiophene-2-carbonyl)amino]oxolane-3-carboxylate
CID 68781613
3-[(5-bromothiophene-2-carbonyl)amino]-N-[4-(5-imino-1,4-oxazepan-4-yl)-3-methylphenyl]oxolane-3-carboxamide
CID 69053523
1-acetyl-4-[(5-chlorothiophene-2-carbonyl)amino]-N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]piperidine-4-carboxamide
CID 69055139
3-[(5-bromothiophene-2-carbonyl)amino]-N-[3-fluoro-4-(3-oxomorpholin-4-yl)phenyl]oxolane-3-carboxamide
CID 69053609
1-[(5-chlorothiophene-2-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 65450610

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[(5S)-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxolane-3-carboxamide?
The IUPAC name of (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) is (3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[(5S)-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxolane-3-carboxamide.
What is the SMILES notation for (3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[(5S)-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxolane-3-carboxamide?
The canonical SMILES for (3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[(5S)-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxolane-3-carboxamide is C[C@@H]1CN(C)CCc2ccc(NC(=O)[C@@]3(NC(=O)c4ccc(Cl)s4)CCOC3)cc21.
What is the InChIKey of (3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[(5S)-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxolane-3-carboxamide?
The InChIKey is UQKNTIBWQPBQBG-JLCFBVMHSA-N. The full InChI is InChI=1S/C22H26ClN3O3S/c1-14-12-26(2)9-7-15-3-4-16(11-17(14)15)24-21(28)22(8-10-29-13-22)25-20(27)18-5-6-19(23)30-18/h3-6,11,14H,7-10,12-13H2,1-2H3,(H,24,28)(H,25,27)/t14-,22-/m1/s1.
What are the key properties of (3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[(5S)-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxolane-3-carboxamide?
(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[(5S)-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxolane-3-carboxamide has a molecular weight of 447.99 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-N-[(5S)-3,5-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxolane-3-carboxamide is sourced from PubChem (CID 59621135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).