2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide

C23H21N3O2S — CID 117093251

IUPAC2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3nc(-c4cccc(N)c4)sc3c2)cc1
InChIInChI=1S/C23H21N3O2S/c1-28-19-8-5-15(6-9-19)11-12-25-22(27)16-7-10-20-21(14-16)29-23(26-20)17-3-2-4-18(24)13-17/h2-10,13-14H,11-12,24H2,1H3,(H,25,27)
InChIKeySQAFNYCKPUTQRT-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.53
Rot. Bonds6

About 2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide

2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 117093251) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is 2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide
PubChem CID117093251
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccc3nc(-c4cccc(N)c4)sc3c2)cc1
InChIInChI=1S/C23H21N3O2S/c1-28-19-8-5-15(6-9-19)11-12-25-22(27)16-7-10-20-21(14-16)29-23(26-20)17-3-2-4-18(24)13-17/h2-10,13-14H,11-12,24H2,1H3,(H,25,27)
InChIKeySQAFNYCKPUTQRT-UHFFFAOYSA-N
XLogP4.53
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide
CID 117089794
N-[2-(4-methoxyphenyl)ethyl]-3-phenylbenzamide
CID 117087730
3-amino-4-bromo-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 61092321
N-[2-(4-methoxyphenyl)ethyl]naphthalene-2-carboxamide
CID 1343397
N-[2-(4-methoxyphenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-benzothiazole-6-carboxamide
CID 117093321
1-N-butyl-3-N-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxamide
CID 109051097
3-formyl-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 141386769
methyl 2-[2-(4-methoxyphenyl)ethylcarbamoylamino]-1,3-benzothiazole-6-carboxylate
CID 121080666
N-[2-(4-methoxyphenyl)ethyl]-2-[3-(2-oxopyrrolidin-1-yl)propylamino]-1,3-benzothiazole-6-carboxamide
CID 117094377
3-methoxy-N-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzamide
CID 17226192
1-N-[2-(4-methoxyphenyl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109054965
6-amino-N-[2-(4-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 62072605

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide (CID 117093251) is 2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide is COc1ccc(CCNC(=O)c2ccc3nc(-c4cccc(N)c4)sc3c2)cc1.
What is the InChIKey of 2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is SQAFNYCKPUTQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O2S/c1-28-19-8-5-15(6-9-19)11-12-25-22(27)16-7-10-20-21(14-16)29-23(26-20)17-3-2-4-18(24)13-17/h2-10,13-14H,11-12,24H2,1H3,(H,25,27).
What are the key properties of 2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide?
2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 403.51 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 117093251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).