(6R)-2-(4-acetylpiperazin-1-yl)-N-(4-methoxy-2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C22H28N4O3S — CID 95109401

IUPAC(6R)-2-(4-acetylpiperazin-1-yl)-N-(4-methoxy-2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CCc3nc(N4CCN(C(C)=O)CC4)sc3C2)c(C)c1
InChIInChI=1S/C22H28N4O3S/c1-14-12-17(29-3)5-7-18(14)23-21(28)16-4-6-19-20(13-16)30-22(24-19)26-10-8-25(9-11-26)15(2)27/h5,7,12,16H,4,6,8-11,13H2,1-3H3,(H,23,28)/t16-/m1/s1
InChIKeyAQFHFJROUJSKQX-MRXNPFEDSA-N
MW428.56 g/mol
LogP2.87
Rot. Bonds4

About (6R)-2-(4-acetylpiperazin-1-yl)-N-(4-methoxy-2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

(6R)-2-(4-acetylpiperazin-1-yl)-N-(4-methoxy-2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 95109401) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is (6R)-2-(4-acetylpiperazin-1-yl)-N-(4-methoxy-2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name(6R)-2-(4-acetylpiperazin-1-yl)-N-(4-methoxy-2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID95109401
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name(6R)-2-(4-acetylpiperazin-1-yl)-N-(4-methoxy-2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc(NC(=O)[C@@H]2CCc3nc(N4CCN(C(C)=O)CC4)sc3C2)c(C)c1
InChIInChI=1S/C22H28N4O3S/c1-14-12-17(29-3)5-7-18(14)23-21(28)16-4-6-19-20(13-16)30-22(24-19)26-10-8-25(9-11-26)15(2)27/h5,7,12,16H,4,6,8-11,13H2,1-3H3,(H,23,28)/t16-/m1/s1
InChIKeyAQFHFJROUJSKQX-MRXNPFEDSA-N
XLogP2.87
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6R)-2-(4-acetylpiperazin-1-yl)-N-(4-methoxy-2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of (6R)-2-(4-acetylpiperazin-1-yl)-N-(4-methoxy-2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 95109401) is (6R)-2-(4-acetylpiperazin-1-yl)-N-(4-methoxy-2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for (6R)-2-(4-acetylpiperazin-1-yl)-N-(4-methoxy-2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for (6R)-2-(4-acetylpiperazin-1-yl)-N-(4-methoxy-2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is COc1ccc(NC(=O)[C@@H]2CCc3nc(N4CCN(C(C)=O)CC4)sc3C2)c(C)c1.
What is the InChIKey of (6R)-2-(4-acetylpiperazin-1-yl)-N-(4-methoxy-2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is AQFHFJROUJSKQX-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-14-12-17(29-3)5-7-18(14)23-21(28)16-4-6-19-20(13-16)30-22(24-19)26-10-8-25(9-11-26)15(2)27/h5,7,12,16H,4,6,8-11,13H2,1-3H3,(H,23,28)/t16-/m1/s1.
What are the key properties of (6R)-2-(4-acetylpiperazin-1-yl)-N-(4-methoxy-2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
(6R)-2-(4-acetylpiperazin-1-yl)-N-(4-methoxy-2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-2-(4-acetylpiperazin-1-yl)-N-(4-methoxy-2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 95109401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).