(6S)-6-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

C25H34N6S — CID 45486330

IUPAC(6S)-6-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESCCCN(CCN1CCN(c2nccc3ccccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C25H34N6S/c1-2-11-30(20-7-8-22-23(18-20)32-25(26)28-22)15-12-29-13-16-31(17-14-29)24-21-6-4-3-5-19(21)9-10-27-24/h3-6,9-10,20H,2,7-8,11-18H2,1H3,(H2,26,28)/t20-/m0/s1
InChIKeySNMHDHJEXUFVCO-FQEVSTJZSA-N
MW450.66 g/mol
LogP3.66
Rot. Bonds7

About (6S)-6-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine

(6S)-6-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (PubChem CID 45486330) has the molecular formula C25H34N6S and a molecular weight of 450.66 g/mol. Its IUPAC name is (6S)-6-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name(6S)-6-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
PubChem CID45486330
Molecular FormulaC25H34N6S
Molecular Weight450.66 g/mol
Exact Mass450.26
IUPAC Name(6S)-6-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESCCCN(CCN1CCN(c2nccc3ccccc23)CC1)[C@H]1CCc2nc(N)sc2C1
InChIInChI=1S/C25H34N6S/c1-2-11-30(20-7-8-22-23(18-20)32-25(26)28-22)15-12-29-13-16-31(17-14-29)24-21-6-4-3-5-19(21)9-10-27-24/h3-6,9-10,20H,2,7-8,11-18H2,1H3,(H2,26,28)/t20-/m0/s1
InChIKeySNMHDHJEXUFVCO-FQEVSTJZSA-N
XLogP3.66
TPSA61.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.66
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The IUPAC name of (6S)-6-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (CID 45486330) is (6S)-6-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)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-isoquinolin-1-ylpiperazin-1-yl)ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for (6S)-6-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is CCCN(CCN1CCN(c2nccc3ccccc23)CC1)[C@H]1CCc2nc(N)sc2C1.
What is the InChIKey of (6S)-6-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The InChIKey is SNMHDHJEXUFVCO-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H34N6S/c1-2-11-30(20-7-8-22-23(18-20)32-25(26)28-22)15-12-29-13-16-31(17-14-29)24-21-6-4-3-5-19(21)9-10-27-24/h3-6,9-10,20H,2,7-8,11-18H2,1H3,(H2,26,28)/t20-/m0/s1.
What are the key properties of (6S)-6-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
(6S)-6-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine has a molecular weight of 450.66 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-N-[2-(4-isoquinolin-1-ylpiperazin-1-yl)ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 45486330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).