N-[(3-methoxyphenyl)methyl]-4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide

C22H24N4O3S — CID 46358866

IUPACN-[(3-methoxyphenyl)methyl]-4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide
SMILESCOc1cccc(CNC(=O)N2CCN(C(=O)c3nsc4ccc(C)cc34)CC2)c1
InChIInChI=1S/C22H24N4O3S/c1-15-6-7-19-18(12-15)20(24-30-19)21(27)25-8-10-26(11-9-25)22(28)23-14-16-4-3-5-17(13-16)29-2/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,28)
InChIKeyXGVBUMNLNQQUJG-UHFFFAOYSA-N
MW424.53 g/mol
LogP3.28
Rot. Bonds4

About N-[(3-methoxyphenyl)methyl]-4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide

N-[(3-methoxyphenyl)methyl]-4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide (PubChem CID 46358866) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(3-methoxyphenyl)methyl]-4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide
PubChem CID46358866
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC NameN-[(3-methoxyphenyl)methyl]-4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide
SMILESCOc1cccc(CNC(=O)N2CCN(C(=O)c3nsc4ccc(C)cc34)CC2)c1
InChIInChI=1S/C22H24N4O3S/c1-15-6-7-19-18(12-15)20(24-30-19)21(27)25-8-10-26(11-9-25)22(28)23-14-16-4-3-5-17(13-16)29-2/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,28)
InChIKeyXGVBUMNLNQQUJG-UHFFFAOYSA-N
XLogP3.28
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzyl-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27517759
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 91905862
4-[(4-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 113106920
N-[(3-methoxyphenyl)methyl]-5-methyl-1H-indazole-3-carboxamide
CID 78858952
4-(3-fluoro-4-pyridinyl)-N-[(3-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 155749578
N-[(3-methoxyphenyl)methyl]-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 86923582
4-(2-methoxyacetyl)-N-[(3-methylphenyl)methyl]piperazine-1-carboxamide
CID 87003706
2-[4-(3-methoxybenzoyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 35228408
N-[(4-chlorophenyl)methyl]-4-[2-(3-methoxyphenyl)ethyl]piperazine-1-carboxamide
CID 113107927
N-[(3-methoxyphenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carboxamide
CID 53057818
N-benzyl-4-(3-methylbenzoyl)piperazine-1-carboxamide
CID 23855406
N-[(3,4-dimethoxyphenyl)methyl]-4-(3-methoxyphenyl)piperazine-1-carboxamide
CID 38210733

Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxyphenyl)methyl]-4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide?
The IUPAC name of N-[(3-methoxyphenyl)methyl]-4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide (CID 46358866) is N-[(3-methoxyphenyl)methyl]-4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(3-methoxyphenyl)methyl]-4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(3-methoxyphenyl)methyl]-4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide is COc1cccc(CNC(=O)N2CCN(C(=O)c3nsc4ccc(C)cc34)CC2)c1.
What is the InChIKey of N-[(3-methoxyphenyl)methyl]-4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide?
The InChIKey is XGVBUMNLNQQUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-15-6-7-19-18(12-15)20(24-30-19)21(27)25-8-10-26(11-9-25)22(28)23-14-16-4-3-5-17(13-16)29-2/h3-7,12-13H,8-11,14H2,1-2H3,(H,23,28).
What are the key properties of N-[(3-methoxyphenyl)methyl]-4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide?
N-[(3-methoxyphenyl)methyl]-4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxyphenyl)methyl]-4-(5-methyl-1,2-benzothiazole-3-carbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 46358866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).