5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide

C22H27ClN2O2S — CID 158525759

IUPAC5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide
SMILESCCC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Cc1ccc2c(c1)CCN(C)CC2
InChIInChI=1S/C22H27ClN2O2S/c1-3-4-18(24-22(27)20-7-8-21(23)28-20)19(26)14-15-5-6-16-9-11-25(2)12-10-17(16)13-15/h5-8,13,18H,3-4,9-12,14H2,1-2H3,(H,24,27)/t18-/m1/s1
InChIKeyHMTMKIHSYWUQLY-GOSISDBHSA-N
MW418.99 g/mol
LogP4.14
Rot. Bonds7

About 5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide

5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide (PubChem CID 158525759) has the molecular formula C22H27ClN2O2S and a molecular weight of 418.99 g/mol. Its IUPAC name is 5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide
PubChem CID158525759
Molecular FormulaC22H27ClN2O2S
Molecular Weight418.99 g/mol
Exact Mass418.15
IUPAC Name5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide
SMILESCCC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Cc1ccc2c(c1)CCN(C)CC2
InChIInChI=1S/C22H27ClN2O2S/c1-3-4-18(24-22(27)20-7-8-21(23)28-20)19(26)14-15-5-6-16-9-11-25(2)12-10-17(16)13-15/h5-8,13,18H,3-4,9-12,14H2,1-2H3,(H,24,27)/t18-/m1/s1
InChIKeyHMTMKIHSYWUQLY-GOSISDBHSA-N
XLogP4.14
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.99
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-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-[3,4-dihydroxy-1-[2-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)acetyl]cyclopentyl]thiophene-2-carboxamide
CID 159886130
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-[[(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-(1-hydrazinyl-4-methyl-1-oxoheptan-2-yl)thiophene-2-carboxamide
CID 142509377
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
diethyl 2-[(5-chlorothiophene-2-carbonyl)amino]propanedioate
CID 33241351
(2S)-5-amino-2-[(5-chlorothiophene-2-carbonyl)amino]-5-oxopentanoic acid
CID 61144475
4-[1-[(5-chlorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylic acid
CID 137372825
2-[3-[[(5-chlorothiophene-2-carbonyl)amino]methyl]phenyl]-5-methyl-1,4,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
CID 25050431

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide?
The IUPAC name of 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) is 5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide is CCC[C@@H](NC(=O)c1ccc(Cl)s1)C(=O)Cc1ccc2c(c1)CCN(C)CC2.
What is the InChIKey of 5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide?
The InChIKey is HMTMKIHSYWUQLY-GOSISDBHSA-N. The full InChI is InChI=1S/C22H27ClN2O2S/c1-3-4-18(24-22(27)20-7-8-21(23)28-20)19(26)14-15-5-6-16-9-11-25(2)12-10-17(16)13-15/h5-8,13,18H,3-4,9-12,14H2,1-2H3,(H,24,27)/t18-/m1/s1.
What are the key properties of 5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide?
5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide has a molecular weight of 418.99 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3R)-1-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-2-oxohexan-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 158525759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).