(6R)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride

C24H33ClN4S2 — CID 175998745

IUPAC(6R)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride
SMILESCCCN(CC1CCN(c2cccc3sccc23)CC1)[C@@H]1CCc2nc(N)sc2C1.Cl
InChIInChI=1S/C24H32N4S2.ClH/c1-2-11-28(18-6-7-20-23(15-18)30-24(25)26-20)16-17-8-12-27(13-9-17)21-4-3-5-22-19(21)10-14-29-22;/h3-5,10,14,17-18H,2,6-9,11-13,15-16H2,1H3,(H2,25,26);1H/t18-;/m1./s1
InChIKeyCOMHWNNDVZGSEE-GMUIIQOCSA-N
MW477.14 g/mol
LogP5.85
Rot. Bonds6

About (6R)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride

(6R)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride (PubChem CID 175998745) has the molecular formula C24H33ClN4S2 and a molecular weight of 477.14 g/mol. Its IUPAC name is (6R)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride.

Molecular Properties

Compound Name(6R)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride
PubChem CID175998745
Molecular FormulaC24H33ClN4S2
Molecular Weight477.14 g/mol
Exact Mass476.18
IUPAC Name(6R)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride
SMILESCCCN(CC1CCN(c2cccc3sccc23)CC1)[C@@H]1CCc2nc(N)sc2C1.Cl
InChIInChI=1S/C24H32N4S2.ClH/c1-2-11-28(18-6-7-20-23(15-18)30-24(25)26-20)16-17-8-12-27(13-9-17)21-4-3-5-22-19(21)10-14-29-22;/h3-5,10,14,17-18H,2,6-9,11-13,15-16H2,1H3,(H2,25,26);1H/t18-;/m1./s1
InChIKeyCOMHWNNDVZGSEE-GMUIIQOCSA-N
XLogP5.85
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.14
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6R)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride?
The IUPAC name of (6R)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride (CID 175998745) is (6R)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride.
What is the SMILES notation for (6R)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride?
The canonical SMILES for (6R)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride is CCCN(CC1CCN(c2cccc3sccc23)CC1)[C@@H]1CCc2nc(N)sc2C1.Cl.
What is the InChIKey of (6R)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride?
The InChIKey is COMHWNNDVZGSEE-GMUIIQOCSA-N. The full InChI is InChI=1S/C24H32N4S2.ClH/c1-2-11-28(18-6-7-20-23(15-18)30-24(25)26-20)16-17-8-12-27(13-9-17)21-4-3-5-22-19(21)10-14-29-22;/h3-5,10,14,17-18H,2,6-9,11-13,15-16H2,1H3,(H2,25,26);1H/t18-;/m1./s1.
What are the key properties of (6R)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride?
(6R)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride has a molecular weight of 477.14 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-N-[[1-(1-benzothiophen-4-yl)piperidin-4-yl]methyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine;hydrochloride is sourced from PubChem (CID 175998745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).