N-(1,3-benzothiazol-6-ylmethyl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;oxalic acid

C20H20ClN3O4S — CID 66707413

IUPACN-(1,3-benzothiazol-6-ylmethyl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;oxalic acid
SMILESClc1ccc2c(c1NCc1ccc3ncsc3c1)CCNCC2.O=C(O)C(=O)O
InChIInChI=1S/C18H18ClN3S.C2H2O4/c19-15-3-2-13-5-7-20-8-6-14(13)18(15)21-10-12-1-4-16-17(9-12)23-11-22-16;3-1(4)2(5)6/h1-4,9,11,20-21H,5-8,10H2;(H,3,4)(H,5,6)
InChIKeyDYZBIQXZPRUBNH-UHFFFAOYSA-N
MW433.92 g/mol
LogP3.41
Rot. Bonds3

About N-(1,3-benzothiazol-6-ylmethyl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;oxalic acid

N-(1,3-benzothiazol-6-ylmethyl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;oxalic acid (PubChem CID 66707413) has the molecular formula C20H20ClN3O4S and a molecular weight of 433.92 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-ylmethyl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;oxalic acid.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-ylmethyl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;oxalic acid
PubChem CID66707413
Molecular FormulaC20H20ClN3O4S
Molecular Weight433.92 g/mol
Exact Mass433.09
IUPAC NameN-(1,3-benzothiazol-6-ylmethyl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;oxalic acid
SMILESClc1ccc2c(c1NCc1ccc3ncsc3c1)CCNCC2.O=C(O)C(=O)O
InChIInChI=1S/C18H18ClN3S.C2H2O4/c19-15-3-2-13-5-7-20-8-6-14(13)18(15)21-10-12-1-4-16-17(9-12)23-11-22-16;3-1(4)2(5)6/h1-4,9,11,20-21H,5-8,10H2;(H,3,4)(H,5,6)
InChIKeyDYZBIQXZPRUBNH-UHFFFAOYSA-N
XLogP3.41
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.92
LogP ≤ 53.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

butanedioic acid;7-chloro-N-[(2-phenyl-1,3-benzothiazol-6-yl)methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 66707108
7-chloro-N-(quinolin-6-ylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;methane
CID 158300393
N-[[6-(benzylamino)-3-pyridinyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;butanedioic acid
CID 66707395
1-[4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]phenoxy]-3,3-dimethylbutan-2-one
CID 66706432
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cyclopentylbenzamide
CID 66706487
4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-(thiophen-2-ylmethyl)benzamide
CID 66706636
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
7-chloro-N-[[4-(2,2-dimethyl-1-sulfonylpropyl)phenyl]methyl]-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 87379202
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
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine
CID 88616755
butanedioic acid;4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]benzamide
CID 66706650
2-chloro-4-[[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)amino]methyl]-N-cycloheptyl-N-methylbenzamide
CID 143097706

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-ylmethyl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;oxalic acid?
The IUPAC name of N-(1,3-benzothiazol-6-ylmethyl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;oxalic acid (CID 66707413) is N-(1,3-benzothiazol-6-ylmethyl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;oxalic acid.
What is the SMILES notation for N-(1,3-benzothiazol-6-ylmethyl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;oxalic acid?
The canonical SMILES for N-(1,3-benzothiazol-6-ylmethyl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;oxalic acid is Clc1ccc2c(c1NCc1ccc3ncsc3c1)CCNCC2.O=C(O)C(=O)O.
What is the InChIKey of N-(1,3-benzothiazol-6-ylmethyl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;oxalic acid?
The InChIKey is DYZBIQXZPRUBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3S.C2H2O4/c19-15-3-2-13-5-7-20-8-6-14(13)18(15)21-10-12-1-4-16-17(9-12)23-11-22-16;3-1(4)2(5)6/h1-4,9,11,20-21H,5-8,10H2;(H,3,4)(H,5,6).
What are the key properties of N-(1,3-benzothiazol-6-ylmethyl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;oxalic acid?
N-(1,3-benzothiazol-6-ylmethyl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;oxalic acid has a molecular weight of 433.92 g/mol, XLogP of 3.41, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-6-ylmethyl)-7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-amine;oxalic acid is sourced from PubChem (CID 66707413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).