4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine

C22H19ClN4OS — CID 23606790

IUPAC4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine
SMILESClc1ccc2c(c1)NC(c1ccc(N3CCOCC3)cc1)=NC(c1cccs1)=N2
InChIInChI=1S/C22H19ClN4OS/c23-16-5-8-18-19(14-16)25-21(26-22(24-18)20-2-1-13-29-20)15-3-6-17(7-4-15)27-9-11-28-12-10-27/h1-8,13-14H,9-12H2,(H,24,25,26)
InChIKeyRGHKUOWEJDVUJA-UHFFFAOYSA-N
MW422.94 g/mol
LogP5.19
Rot. Bonds3

About 4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine

4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine (PubChem CID 23606790) has the molecular formula C22H19ClN4OS and a molecular weight of 422.94 g/mol. Its IUPAC name is 4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine.

Molecular Properties

Compound Name4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine
PubChem CID23606790
Molecular FormulaC22H19ClN4OS
Molecular Weight422.94 g/mol
Exact Mass422.10
IUPAC Name4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine
SMILESClc1ccc2c(c1)NC(c1ccc(N3CCOCC3)cc1)=NC(c1cccs1)=N2
InChIInChI=1S/C22H19ClN4OS/c23-16-5-8-18-19(14-16)25-21(26-22(24-18)20-2-1-13-29-20)15-3-6-17(7-4-15)27-9-11-28-12-10-27/h1-8,13-14H,9-12H2,(H,24,25,26)
InChIKeyRGHKUOWEJDVUJA-UHFFFAOYSA-N
XLogP5.19
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.94
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-chlorophenyl)-8-fluoro-4-thiophen-2-yl-1H-1,3,5-benzotriazepine
CID 23606654
8-ethyl-2-(4-fluorophenyl)-4-thiophen-2-yl-1H-1,3,5-benzotriazepine
CID 23606797
4-[4-(7-fluoro-2-thiophen-2-yl-3H-1,3,4-benzotriazepin-5-yl)phenyl]morpholine
CID 135502475
8-ethyl-2-pyridin-3-yl-4-thiophen-2-yl-1H-1,3,5-benzotriazepine
CID 23606717
N-(4-morpholin-4-ylphenyl)-3-thiophen-2-ylbenzamide
CID 117093174
N-(2,4-dimorpholin-4-ylphenyl)-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 112834593
N-(4-morpholin-4-ylphenyl)-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 18136368
3-chloro-N-(5-morpholin-4-yl-2-pyridinyl)benzamide
CID 38139828
4-[3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepin-9-yl]morpholine
CID 171069270
1-(3-chloro-4-fluorophenyl)-3-morpholin-4-yl-4-thiophen-2-ylpyrrole-2,5-dione
CID 110554505
3-chloro-N-(5-morpholin-4-yl-2-pyridinyl)benzenesulfonamide
CID 113025354
13-[4-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 102533214

Frequently Asked Questions

What is the IUPAC name of 4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine?
The IUPAC name of 4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine (CID 23606790) is 4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine.
What is the SMILES notation for 4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine?
The canonical SMILES for 4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine is Clc1ccc2c(c1)NC(c1ccc(N3CCOCC3)cc1)=NC(c1cccs1)=N2.
What is the InChIKey of 4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine?
The InChIKey is RGHKUOWEJDVUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4OS/c23-16-5-8-18-19(14-16)25-21(26-22(24-18)20-2-1-13-29-20)15-3-6-17(7-4-15)27-9-11-28-12-10-27/h1-8,13-14H,9-12H2,(H,24,25,26).
What are the key properties of 4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine?
4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine has a molecular weight of 422.94 g/mol, XLogP of 5.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(8-chloro-4-thiophen-2-yl-1H-1,3,5-benzotriazepin-2-yl)phenyl]morpholine is sourced from PubChem (CID 23606790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).