4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(thiophen-2-ylmethyl)benzamide

C23H24ClN3OS — CID 66706636

IUPAC4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(thiophen-2-ylmethyl)benzamide
SMILESO=C(NCc1cccs1)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1
InChIInChI=1S/C23H24ClN3OS/c24-21-8-7-17-9-11-25-12-10-20(17)22(21)26-14-16-3-5-18(6-4-16)23(28)27-15-19-2-1-13-29-19/h1-8,13,25-26H,9-12,14-15H2,(H,27,28)
InChIKeyWUZKSVRWDPHGGM-UHFFFAOYSA-N
MW425.99 g/mol
LogP4.63
Rot. Bonds6

About 4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(thiophen-2-ylmethyl)benzamide

4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 66706636) has the molecular formula C23H24ClN3OS and a molecular weight of 425.99 g/mol. Its IUPAC name is 4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(thiophen-2-ylmethyl)benzamide
PubChem CID66706636
Molecular FormulaC23H24ClN3OS
Molecular Weight425.99 g/mol
Exact Mass425.13
IUPAC Name4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(thiophen-2-ylmethyl)benzamide
SMILESO=C(NCc1cccs1)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1
InChIInChI=1S/C23H24ClN3OS/c24-21-8-7-17-9-11-25-12-10-20(17)22(21)26-14-16-3-5-18(6-4-16)23(28)27-15-19-2-1-13-29-19/h1-8,13,25-26H,9-12,14-15H2,(H,27,28)
InChIKeyWUZKSVRWDPHGGM-UHFFFAOYSA-N
XLogP4.63
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.99
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-thiophen-2-ylbutan-1-one
CID 58074027
butanedioic acid;N-(4-chlorophenyl)-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]benzamide
CID 66706733
butanedioic acid;7-chloro-N-[(4-phenylphenyl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 70375805
butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclohexylbenzamide
CID 66706882
butanedioic acid;7-chloro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 67463495
1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-3,3-dimethylbutane-1-thione
CID 58074018
1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenoxy]-3,3-dimethylbutan-2-one
CID 66706432
N-(1,3-benzothiazol-6-ylmethyl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;oxalic acid
CID 66707413
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 58495555
1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-4-methylpentane-2-sulfinic acid
CID 66707355
butanedioic acid;4-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenyl]-N-(2-methylpropyl)-1,3-thiazol-2-amine
CID 89147624
4-[(propan-2-ylcarbamoylamino)methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 9374254

Frequently Asked Questions

What is the IUPAC name of 4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of 4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(thiophen-2-ylmethyl)benzamide (CID 66706636) is 4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for 4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for 4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(thiophen-2-ylmethyl)benzamide is O=C(NCc1cccs1)c1ccc(CNc2c(Cl)ccc3c2CCNCC3)cc1.
What is the InChIKey of 4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is WUZKSVRWDPHGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3OS/c24-21-8-7-17-9-11-25-12-10-20(17)22(21)26-14-16-3-5-18(6-4-16)23(28)27-15-19-2-1-13-29-19/h1-8,13,25-26H,9-12,14-15H2,(H,27,28).
What are the key properties of 4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(thiophen-2-ylmethyl)benzamide?
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 425.99 g/mol, XLogP of 4.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 66706636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).