N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-methylbutoxy)benzamide

C26H26N2O2S — CID 2864442

IUPACN-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-methylbutoxy)benzamide
SMILESCc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cccc(OCCC(C)C)c1
InChIInChI=1S/C26H26N2O2S/c1-17(2)13-14-30-21-8-6-7-19(15-21)25(29)27-23-16-20(12-11-18(23)3)26-28-22-9-4-5-10-24(22)31-26/h4-12,15-17H,13-14H2,1-3H3,(H,27,29)
InChIKeyIPTQLLWXVPJCPE-UHFFFAOYSA-N
MW430.57 g/mol
LogP6.95
Rot. Bonds7

About N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-methylbutoxy)benzamide

N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-methylbutoxy)benzamide (PubChem CID 2864442) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-methylbutoxy)benzamide
PubChem CID2864442
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC NameN-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-methylbutoxy)benzamide
SMILESCc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cccc(OCCC(C)C)c1
InChIInChI=1S/C26H26N2O2S/c1-17(2)13-14-30-21-8-6-7-19(15-21)25(29)27-23-16-20(12-11-18(23)3)26-28-22-9-4-5-10-24(22)31-26/h4-12,15-17H,13-14H2,1-3H3,(H,27,29)
InChIKeyIPTQLLWXVPJCPE-UHFFFAOYSA-N
XLogP6.95
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.57
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-(1H-benzimidazol-2-yl)-2-methylphenyl]-3-(3-methylbutoxy)benzamide
CID 1213621
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propan-2-yloxybenzamide
CID 2224805
N-[2-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methylpropoxy)benzamide
CID 4502426
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-phenylmethoxybenzamide
CID 4053442
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-tert-butylbenzamide
CID 3116484
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-chlorobenzamide
CID 3120632
N-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-propoxybenzamide
CID 2298598
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-butoxybenzamide
CID 17114762
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-2-(4-methoxyphenoxy)acetamide
CID 1348850
N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]benzamide
CID 17100714
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-butoxybenzamide
CID 4508371
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-methoxy-3-(trifluoromethyl)benzamide
CID 157041383

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-methylbutoxy)benzamide?
The IUPAC name of N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-methylbutoxy)benzamide (CID 2864442) is N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-methylbutoxy)benzamide is Cc1ccc(-c2nc3ccccc3s2)cc1NC(=O)c1cccc(OCCC(C)C)c1.
What is the InChIKey of N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-methylbutoxy)benzamide?
The InChIKey is IPTQLLWXVPJCPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-17(2)13-14-30-21-8-6-7-19(15-21)25(29)27-23-16-20(12-11-18(23)3)26-28-22-9-4-5-10-24(22)31-26/h4-12,15-17H,13-14H2,1-3H3,(H,27,29).
What are the key properties of N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-methylbutoxy)benzamide?
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-methylbutoxy)benzamide has a molecular weight of 430.57 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-(3-methylbutoxy)benzamide is sourced from PubChem (CID 2864442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).