(6S,7R)-6-N-propyl-7-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

C21H33N5S2 — CID 95162278

IUPAC(6S,7R)-6-N-propyl-7-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESCCCN[C@H]1CCc2nc(C[C@H]3c4sc(N)nc4CC[C@@H]3NCCC)sc2C1
InChIInChI=1S/C21H33N5S2/c1-3-9-23-13-5-6-16-18(11-13)27-19(25-16)12-14-15(24-10-4-2)7-8-17-20(14)28-21(22)26-17/h13-15,23-24H,3-12H2,1-2H3,(H2,22,26)/t13-,14+,15-/m0/s1
InChIKeyJCHBDUJCFCQMCJ-ZNMIVQPWSA-N
MW419.66 g/mol
LogP3.68
Rot. Bonds8

About (6S,7R)-6-N-propyl-7-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

(6S,7R)-6-N-propyl-7-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (PubChem CID 95162278) has the molecular formula C21H33N5S2 and a molecular weight of 419.66 g/mol. Its IUPAC name is (6S,7R)-6-N-propyl-7-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name(6S,7R)-6-N-propyl-7-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
PubChem CID95162278
Molecular FormulaC21H33N5S2
Molecular Weight419.66 g/mol
Exact Mass419.22
IUPAC Name(6S,7R)-6-N-propyl-7-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESCCCN[C@H]1CCc2nc(C[C@H]3c4sc(N)nc4CC[C@@H]3NCCC)sc2C1
InChIInChI=1S/C21H33N5S2/c1-3-9-23-13-5-6-16-18(11-13)27-19(25-16)12-14-15(24-10-4-2)7-8-17-20(14)28-21(22)26-17/h13-15,23-24H,3-12H2,1-2H3,(H2,22,26)/t13-,14+,15-/m0/s1
InChIKeyJCHBDUJCFCQMCJ-ZNMIVQPWSA-N
XLogP3.68
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.66
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (6S,7R)-6-N-propyl-7-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-6-N-propyl-7-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The IUPAC name of (6S,7R)-6-N-propyl-7-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (CID 95162278) is (6S,7R)-6-N-propyl-7-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for (6S,7R)-6-N-propyl-7-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for (6S,7R)-6-N-propyl-7-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is CCCN[C@H]1CCc2nc(C[C@H]3c4sc(N)nc4CC[C@@H]3NCCC)sc2C1.
What is the InChIKey of (6S,7R)-6-N-propyl-7-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The InChIKey is JCHBDUJCFCQMCJ-ZNMIVQPWSA-N. The full InChI is InChI=1S/C21H33N5S2/c1-3-9-23-13-5-6-16-18(11-13)27-19(25-16)12-14-15(24-10-4-2)7-8-17-20(14)28-21(22)26-17/h13-15,23-24H,3-12H2,1-2H3,(H2,22,26)/t13-,14+,15-/m0/s1.
What are the key properties of (6S,7R)-6-N-propyl-7-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
(6S,7R)-6-N-propyl-7-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine has a molecular weight of 419.66 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-6-N-propyl-7-[[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 95162278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).