N-[(4-methoxyphenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

C23H30N4O3S — CID 53188225

IUPACN-[(4-methoxyphenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)NCc2ccc(OC)cc2)CC3)CC1
InChIInChI=1S/C23H30N4O3S/c1-3-21(28)26-10-12-27(13-11-26)23-25-19-9-6-17(14-20(19)31-23)22(29)24-15-16-4-7-18(30-2)8-5-16/h4-5,7-8,17H,3,6,9-15H2,1-2H3,(H,24,29)
InChIKeyVTUNFLRVTHCXOQ-UHFFFAOYSA-N
MW442.59 g/mol
LogP2.63
Rot. Bonds6

About N-[(4-methoxyphenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide

N-[(4-methoxyphenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 53188225) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID53188225
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC NameN-[(4-methoxyphenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESCCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)NCc2ccc(OC)cc2)CC3)CC1
InChIInChI=1S/C23H30N4O3S/c1-3-21(28)26-10-12-27(13-11-26)23-25-19-9-6-17(14-20(19)31-23)22(29)24-15-16-4-7-18(30-2)8-5-16/h4-5,7-8,17H,3,6,9-15H2,1-2H3,(H,24,29)
InChIKeyVTUNFLRVTHCXOQ-UHFFFAOYSA-N
XLogP2.63
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 53188225) is N-[(4-methoxyphenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)NCc2ccc(OC)cc2)CC3)CC1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is VTUNFLRVTHCXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-3-21(28)26-10-12-27(13-11-26)23-25-19-9-6-17(14-20(19)31-23)22(29)24-15-16-4-7-18(30-2)8-5-16/h4-5,7-8,17H,3,6,9-15H2,1-2H3,(H,24,29).
What are the key properties of N-[(4-methoxyphenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
N-[(4-methoxyphenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 442.59 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-2-(4-propanoylpiperazin-1-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 53188225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).