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

C25H26ClN3O3S — CID 70320860

IUPAC5-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
SMILESCN1CCc2ccc(NC(=O)C(Cc3ccc(O)cc3)NC(=O)c3ccc(Cl)s3)cc2CC1
InChIInChI=1S/C25H26ClN3O3S/c1-29-12-10-17-4-5-19(15-18(17)11-13-29)27-24(31)21(14-16-2-6-20(30)7-3-16)28-25(32)22-8-9-23(26)33-22/h2-9,15,21,30H,10-14H2,1H3,(H,27,31)(H,28,32)
InChIKeySLFVOWFFTVXJJW-UHFFFAOYSA-N
MW484.02 g/mol
LogP4.12
Rot. Bonds6

About 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

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 (PubChem CID 70320860) has the molecular formula C25H26ClN3O3S and a molecular weight of 484.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID70320860
Molecular FormulaC25H26ClN3O3S
Molecular Weight484.02 g/mol
Exact Mass483.14
IUPAC Name5-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
SMILESCN1CCc2ccc(NC(=O)C(Cc3ccc(O)cc3)NC(=O)c3ccc(Cl)s3)cc2CC1
InChIInChI=1S/C25H26ClN3O3S/c1-29-12-10-17-4-5-19(15-18(17)11-13-29)27-24(31)21(14-16-2-6-20(30)7-3-16)28-25(32)22-8-9-23(26)33-22/h2-9,15,21,30H,10-14H2,1H3,(H,27,31)(H,28,32)
InChIKeySLFVOWFFTVXJJW-UHFFFAOYSA-N
XLogP4.12
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.02
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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
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
(5-chlorothiophen-2-yl) N-[3-(4-methoxyphenyl)-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate
CID 67454364
5-[[(3R)-3-[(5-chlorothiophene-2-carbonyl)amino]-4-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 59452257
5-chloro-N-[3-(4-hydroxyphenyl)-1-oxo-1-[4-(3-oxomorpholin-4-yl)anilino]propan-2-yl]thiophene-2-carboxamide
CID 174777567
5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide
CID 158525759
5-chloro-N-[4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-3-oxo-1-propan-2-yloxybutan-2-yl]thiophene-2-carboxamide
CID 148988186
(5-chlorothiophen-2-yl) N-[1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxo-3-propan-2-yloxypropan-2-yl]carbamate
CID 67455995
2-amino-3-(4-hydroxyphenyl)-2-methyl-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)propanamide
CID 67458089
(5-chlorothiophen-2-yl) N-[(2R)-4-acetamido-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxobutan-2-yl]carbamate
CID 67458008
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
4-[(2R)-2-[(5-chlorothiophene-2-carbonyl)amino]-2-methyl-3-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-3-oxopropoxy]butanoic acid
CID 59452290

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCc2ccc(NC(=O)C(Cc3ccc(O)cc3)NC(=O)c3ccc(Cl)s3)cc2CC1.
What is the InChIKey of 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?
The InChIKey is SLFVOWFFTVXJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O3S/c1-29-12-10-17-4-5-19(15-18(17)11-13-29)27-24(31)21(14-16-2-6-20(30)7-3-16)28-25(32)22-8-9-23(26)33-22/h2-9,15,21,30H,10-14H2,1H3,(H,27,31)(H,28,32).
What are the key properties of 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?
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 has a molecular weight of 484.02 g/mol, XLogP of 4.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70320860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).