N-benzhydryl-10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C28H22ClN3S — CID 2128513

IUPACN-benzhydryl-10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESClc1ccc(-c2nc(NC(c3ccccc3)c3ccccc3)c3c4c(sc3n2)CCC4)cc1
InChIInChI=1S/C28H22ClN3S/c29-21-16-14-20(15-17-21)26-31-27(24-22-12-7-13-23(22)33-28(24)32-26)30-25(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,14-17,25H,7,12-13H2,(H,30,31,32)
InChIKeyTWAXLFMKEZMOFC-UHFFFAOYSA-N
MW468.03 g/mol
LogP7.70
Rot. Bonds5

About N-benzhydryl-10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

N-benzhydryl-10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 2128513) has the molecular formula C28H22ClN3S and a molecular weight of 468.03 g/mol. Its IUPAC name is N-benzhydryl-10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound NameN-benzhydryl-10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID2128513
Molecular FormulaC28H22ClN3S
Molecular Weight468.03 g/mol
Exact Mass467.12
IUPAC NameN-benzhydryl-10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESClc1ccc(-c2nc(NC(c3ccccc3)c3ccccc3)c3c4c(sc3n2)CCC4)cc1
InChIInChI=1S/C28H22ClN3S/c29-21-16-14-20(15-17-21)26-31-27(24-22-12-7-13-23(22)33-28(24)32-26)30-25(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,14-17,25H,7,12-13H2,(H,30,31,32)
InChIKeyTWAXLFMKEZMOFC-UHFFFAOYSA-N
XLogP7.70
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.03
LogP ≤ 57.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-2-[(2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]ethanol
CID 133445224
2-(4-chlorophenyl)-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 2439984
N-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 134152595
10-benzyl-N-(2,4-dichlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 91965898
4-[4-[10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-1-yl]phenol
CID 2436629
2-chloro-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82066236
2-[4-[10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl]piperazin-1-yl]ethanol
CID 2471386
N-[(R)-(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-2-(morpholin-4-ylmethyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 52524714
10-benzyl-N-[(2-chlorophenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 91965954
N-tert-butyl-10-pyridin-3-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9279709
1-(2-chloro-6-fluorophenyl)-N,N-dimethyl-N'-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)ethane-1,2-diamine
CID 42909477
N-benzyl-2-pyrazin-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 18687033

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of N-benzhydryl-10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 2128513) is N-benzhydryl-10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for N-benzhydryl-10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for N-benzhydryl-10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is Clc1ccc(-c2nc(NC(c3ccccc3)c3ccccc3)c3c4c(sc3n2)CCC4)cc1.
What is the InChIKey of N-benzhydryl-10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is TWAXLFMKEZMOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClN3S/c29-21-16-14-20(15-17-21)26-31-27(24-22-12-7-13-23(22)33-28(24)32-26)30-25(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,14-17,25H,7,12-13H2,(H,30,31,32).
What are the key properties of N-benzhydryl-10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
N-benzhydryl-10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 468.03 g/mol, XLogP of 7.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-10-(4-chlorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 2128513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).