trans-(1S,3S)-3-N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine

C24H27N5OS — CID 11166395

IUPACtrans-(1S,3S)-3-N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine
SMILESCOc1ccc2c(C)cc(N[C@H]3CCC[C@H](NCc4cccc5nsnc45)C3)nc2c1
InChIInChI=1S/C24H27N5OS/c1-15-11-23(27-22-13-19(30-2)9-10-20(15)22)26-18-7-4-6-17(12-18)25-14-16-5-3-8-21-24(16)29-31-28-21/h3,5,8-11,13,17-18,25H,4,6-7,12,14H2,1-2H3,(H,26,27)/t17-,18-/m0/s1
InChIKeyWANPNPIZOBYJBU-ROUUACIJSA-N
MW433.58 g/mol
LogP5.07
Rot. Bonds6

About trans-(1S,3S)-3-N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine

trans-(1S,3S)-3-N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine (PubChem CID 11166395) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is trans-(1S,3S)-3-N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Nametrans-(1S,3S)-3-N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine
PubChem CID11166395
Molecular FormulaC24H27N5OS
Molecular Weight433.58 g/mol
Exact Mass433.19
IUPAC Nametrans-(1S,3S)-3-N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine
SMILESCOc1ccc2c(C)cc(N[C@H]3CCC[C@H](NCc4cccc5nsnc45)C3)nc2c1
InChIInChI=1S/C24H27N5OS/c1-15-11-23(27-22-13-19(30-2)9-10-20(15)22)26-18-7-4-6-17(12-18)25-14-16-5-3-8-21-24(16)29-31-28-21/h3,5,8-11,13,17-18,25H,4,6-7,12,14H2,1-2H3,(H,26,27)/t17-,18-/m0/s1
InChIKeyWANPNPIZOBYJBU-ROUUACIJSA-N
XLogP5.07
TPSA71.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CP-673451
CID 10158940
N-(17-methoxy-4,12-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-3-yl)-N',N'-dimethylpropane-1,3-diamine
CID 15360568
(1S,3S)-N1-(7-methoxy-4-methylquinolin-2-yl)-N3-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine
CID 44442095
7-[2-(4-Methoxyphenyl)-5,6-dimethylbenzimidazol-1-yl]quinazoline-2,4-diamine
CID 76336478
7-methoxy-N-[(4-methoxyphenyl)methyl]-5H-pyrimido[5,4-b]indol-4-amine
CID 907638
N-[(1-benzylindol-3-yl)methyl]-N'-(4-methoxyquinolin-2-yl)-2-methylpropane-1,3-diamine
CID 10276619
(1S,3S)-N-(7-Methoxy-4-methylquinolin-2-yl)-N'-[(1-methyl-1H-pyrrolo[3,2-h]quinolin-3-yl)methyl]cyclopentane-1,3-diamine
CID 11178792
(1S,3S)-N1-((1,3-dimethyl-1H-pyrazol-4-yl)methyl)-N3-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine
CID 11211551
(1S,3S)-N1-(3-(trifluoromethoxy)benzyl)-N3-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine
CID 11419776
(1S,3S)-N-(7-Methoxy-4-methylquinolin-2-yl)-N'-[(1-methyl-1H-pyrrolo[3,2-b]pyridin-3-yl)methyl]cyclopentane-1,3-diamine
CID 23657037
N-[2-(3,4-dimethoxyphenyl)ethyl]-11H-indolo[3,2-c]quinolin-6-amine
CID 24205775
3-(((1S,3S)-3-(7-methoxy-4-methylquinolin-2-ylamino)cyclopentylamino)methyl)-1-methyl-1H-indole-6-carbonitrile
CID 44442151

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine?
The IUPAC name of trans-(1S,3S)-3-N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine (CID 11166395) is trans-(1S,3S)-3-N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine.
What is the SMILES notation for trans-(1S,3S)-3-N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine?
The canonical SMILES for trans-(1S,3S)-3-N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine is COc1ccc2c(C)cc(N[C@H]3CCC[C@H](NCc4cccc5nsnc45)C3)nc2c1.
What is the InChIKey of trans-(1S,3S)-3-N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine?
The InChIKey is WANPNPIZOBYJBU-ROUUACIJSA-N. The full InChI is InChI=1S/C24H27N5OS/c1-15-11-23(27-22-13-19(30-2)9-10-20(15)22)26-18-7-4-6-17(12-18)25-14-16-5-3-8-21-24(16)29-31-28-21/h3,5,8-11,13,17-18,25H,4,6-7,12,14H2,1-2H3,(H,26,27)/t17-,18-/m0/s1.
What are the key properties of trans-(1S,3S)-3-N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine?
trans-(1S,3S)-3-N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine has a molecular weight of 433.58 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-N-(2,1,3-benzothiadiazol-4-ylmethyl)-1-N-(7-methoxy-4-methylquinolin-2-yl)cyclohexane-1,3-diamine is sourced from PubChem (CID 11166395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).