4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-1,4-diamine

C21H23N7O2S2 — CID 122694466

IUPAC4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-1,4-diamine
SMILESCS(=O)(=O)c1cccc(-c2cccc3sc(NC4CCC(N)CC4)nc23)c1-c1nn[nH]n1
InChIInChI=1S/C21H23N7O2S2/c1-32(29,30)17-7-3-4-14(18(17)20-25-27-28-26-20)15-5-2-6-16-19(15)24-21(31-16)23-13-10-8-12(22)9-11-13/h2-7,12-13H,8-11,22H2,1H3,(H,23,24)(H,25,26,27,28)
InChIKeyWFNDCMQCQKZBIC-UHFFFAOYSA-N
MW469.60 g/mol
LogP3.23
Rot. Bonds5

About 4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-1,4-diamine

4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-1,4-diamine (PubChem CID 122694466) has the molecular formula C21H23N7O2S2 and a molecular weight of 469.60 g/mol. Its IUPAC name is 4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-1,4-diamine
PubChem CID122694466
Molecular FormulaC21H23N7O2S2
Molecular Weight469.60 g/mol
Exact Mass469.14
IUPAC Name4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-1,4-diamine
SMILESCS(=O)(=O)c1cccc(-c2cccc3sc(NC4CCC(N)CC4)nc23)c1-c1nn[nH]n1
InChIInChI=1S/C21H23N7O2S2/c1-32(29,30)17-7-3-4-14(18(17)20-25-27-28-26-20)15-5-2-6-16-19(15)24-21(31-16)23-13-10-8-12(22)9-11-13/h2-7,12-13H,8-11,22H2,1H3,(H,23,24)(H,25,26,27,28)
InChIKeyWFNDCMQCQKZBIC-UHFFFAOYSA-N
XLogP3.23
TPSA139.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-1,4-diamine (CID 122694466) is 4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-1,4-diamine is CS(=O)(=O)c1cccc(-c2cccc3sc(NC4CCC(N)CC4)nc23)c1-c1nn[nH]n1.
What is the InChIKey of 4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-1,4-diamine?
The InChIKey is WFNDCMQCQKZBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2S2/c1-32(29,30)17-7-3-4-14(18(17)20-25-27-28-26-20)15-5-2-6-16-19(15)24-21(31-16)23-13-10-8-12(22)9-11-13/h2-7,12-13H,8-11,22H2,1H3,(H,23,24)(H,25,26,27,28).
What are the key properties of 4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-1,4-diamine?
4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-1,4-diamine has a molecular weight of 469.60 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[3-methylsulfonyl-2-(2H-tetrazol-5-yl)phenyl]-1,3-benzothiazol-2-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 122694466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).