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

C28H37N5S — CID 24936081

IUPAC6-N-[2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESCCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)C1CCc2nc(N)sc2C1
InChIInChI=1S/C28H37N5S/c1-2-14-32(25-12-13-26-27(21-25)34-28(29)30-26)18-15-31-16-19-33(20-17-31)24-10-8-23(9-11-24)22-6-4-3-5-7-22/h3-11,25H,2,12-21H2,1H3,(H2,29,30)
InChIKeyYDLWLYDTYNHXBM-UHFFFAOYSA-N
MW475.71 g/mol
LogP4.78
Rot. Bonds8

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

6-N-[2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (PubChem CID 24936081) has the molecular formula C28H37N5S and a molecular weight of 475.71 g/mol. Its IUPAC name is 6-N-[2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.

Molecular Properties

Compound Name6-N-[2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
PubChem CID24936081
Molecular FormulaC28H37N5S
Molecular Weight475.71 g/mol
Exact Mass475.28
IUPAC Name6-N-[2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine
SMILESCCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)C1CCc2nc(N)sc2C1
InChIInChI=1S/C28H37N5S/c1-2-14-32(25-12-13-26-27(21-25)34-28(29)30-26)18-15-31-16-19-33(20-17-31)24-10-8-23(9-11-24)22-6-4-3-5-7-22/h3-11,25H,2,12-21H2,1H3,(H2,29,30)
InChIKeyYDLWLYDTYNHXBM-UHFFFAOYSA-N
XLogP4.78
TPSA48.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.71
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-N-[2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The IUPAC name of 6-N-[2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine (CID 24936081) is 6-N-[2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine.
What is the SMILES notation for 6-N-[2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The canonical SMILES for 6-N-[2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is CCCN(CCN1CCN(c2ccc(-c3ccccc3)cc2)CC1)C1CCc2nc(N)sc2C1.
What is the InChIKey of 6-N-[2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
The InChIKey is YDLWLYDTYNHXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5S/c1-2-14-32(25-12-13-26-27(21-25)34-28(29)30-26)18-15-31-16-19-33(20-17-31)24-10-8-23(9-11-24)22-6-4-3-5-7-22/h3-11,25H,2,12-21H2,1H3,(H2,29,30).
What are the key properties of 6-N-[2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine?
6-N-[2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine has a molecular weight of 475.71 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[2-[4-(4-phenylphenyl)piperazin-1-yl]ethyl]-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamine is sourced from PubChem (CID 24936081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).