(6S)-6-N-[2-[4-(naphthalen-1-ylsulfonylmethyl)cyclohexyl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

C29H39N3O2S2 — CID 58369708

IUPAC(6S)-6-N-[2-[4-(naphthalen-1-ylsulfonylmethyl)cyclohexyl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESCCCN(CCC1CCC(CS(=O)(=O)c2cccc3ccccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C29H39N3O2S2/c1-2-17-32(24-14-15-26-27(19-24)35-29(30)31-26)18-16-21-10-12-22(13-11-21)20-36(33,34)28-9-5-7-23-6-3-4-8-25(23)28/h3-9,21-22,24H,2,10-20H2,1H3,(H2,30,31)/t21?,22?,24-/m0/s1
InChIKeyLILQYCVPBYMILK-IWAAJCSBSA-N
MW525.78 g/mol
LogP6.12
Rot. Bonds9

About (6S)-6-N-[2-[4-(naphthalen-1-ylsulfonylmethyl)cyclohexyl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

(6S)-6-N-[2-[4-(naphthalen-1-ylsulfonylmethyl)cyclohexyl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (PubChem CID 58369708) has the molecular formula C29H39N3O2S2 and a molecular weight of 525.78 g/mol. Its IUPAC name is (6S)-6-N-[2-[4-(naphthalen-1-ylsulfonylmethyl)cyclohexyl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name(6S)-6-N-[2-[4-(naphthalen-1-ylsulfonylmethyl)cyclohexyl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
PubChem CID58369708
Molecular FormulaC29H39N3O2S2
Molecular Weight525.78 g/mol
Exact Mass525.25
IUPAC Name(6S)-6-N-[2-[4-(naphthalen-1-ylsulfonylmethyl)cyclohexyl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESCCCN(CCC1CCC(CS(=O)(=O)c2cccc3ccccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C29H39N3O2S2/c1-2-17-32(24-14-15-26-27(19-24)35-29(30)31-26)18-16-21-10-12-22(13-11-21)20-36(33,34)28-9-5-7-23-6-3-4-8-25(23)28/h3-9,21-22,24H,2,10-20H2,1H3,(H2,30,31)/t21?,22?,24-/m0/s1
InChIKeyLILQYCVPBYMILK-IWAAJCSBSA-N
XLogP6.12
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.78
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S)-6-N-[2-[4-(naphthalen-1-ylsulfonylmethyl)cyclohexyl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-N-[2-[4-(naphthalen-1-ylsulfonylmethyl)cyclohexyl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The IUPAC name of (6S)-6-N-[2-[4-(naphthalen-1-ylsulfonylmethyl)cyclohexyl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (CID 58369708) is (6S)-6-N-[2-[4-(naphthalen-1-ylsulfonylmethyl)cyclohexyl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for (6S)-6-N-[2-[4-(naphthalen-1-ylsulfonylmethyl)cyclohexyl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for (6S)-6-N-[2-[4-(naphthalen-1-ylsulfonylmethyl)cyclohexyl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is CCCN(CCC1CCC(CS(=O)(=O)c2cccc3ccccc23)CC1)[C@H]1CCc2nc(N)sc2C1.
What is the InChIKey of (6S)-6-N-[2-[4-(naphthalen-1-ylsulfonylmethyl)cyclohexyl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The InChIKey is LILQYCVPBYMILK-IWAAJCSBSA-N. The full InChI is InChI=1S/C29H39N3O2S2/c1-2-17-32(24-14-15-26-27(19-24)35-29(30)31-26)18-16-21-10-12-22(13-11-21)20-36(33,34)28-9-5-7-23-6-3-4-8-25(23)28/h3-9,21-22,24H,2,10-20H2,1H3,(H2,30,31)/t21?,22?,24-/m0/s1.
What are the key properties of (6S)-6-N-[2-[4-(naphthalen-1-ylsulfonylmethyl)cyclohexyl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
(6S)-6-N-[2-[4-(naphthalen-1-ylsulfonylmethyl)cyclohexyl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine has a molecular weight of 525.78 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-N-[2-[4-(naphthalen-1-ylsulfonylmethyl)cyclohexyl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 58369708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).