N-[3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylphenyl]benzamide

C29H25N3OS2 — CID 168913357

IUPACN-[3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylphenyl]benzamide
SMILESCc1cccc(CC(NSc2cccc(NC(=O)c3ccccc3)c2)c2nc3ccccc3s2)c1
InChIInChI=1S/C29H25N3OS2/c1-20-9-7-10-21(17-20)18-26(29-31-25-15-5-6-16-27(25)34-29)32-35-24-14-8-13-23(19-24)30-28(33)22-11-3-2-4-12-22/h2-17,19,26,32H,18H2,1H3,(H,30,33)
InChIKeyDSOMOAUCSXBXJB-UHFFFAOYSA-N
MW495.67 g/mol
LogP7.44
Rot. Bonds8

About N-[3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylphenyl]benzamide

N-[3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylphenyl]benzamide (PubChem CID 168913357) has the molecular formula C29H25N3OS2 and a molecular weight of 495.67 g/mol. Its IUPAC name is N-[3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylphenyl]benzamide.

Molecular Properties

Compound NameN-[3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylphenyl]benzamide
PubChem CID168913357
Molecular FormulaC29H25N3OS2
Molecular Weight495.67 g/mol
Exact Mass495.14
IUPAC NameN-[3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylphenyl]benzamide
SMILESCc1cccc(CC(NSc2cccc(NC(=O)c3ccccc3)c2)c2nc3ccccc3s2)c1
InChIInChI=1S/C29H25N3OS2/c1-20-9-7-10-21(17-20)18-26(29-31-25-15-5-6-16-27(25)34-29)32-35-24-14-8-13-23(19-24)30-28(33)22-11-3-2-4-12-22/h2-17,19,26,32H,18H2,1H3,(H,30,33)
InChIKeyDSOMOAUCSXBXJB-UHFFFAOYSA-N
XLogP7.44
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline;ethane
CID 168913396
1-(6-ethyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-phenylsulfanylethanamine
CID 168913340
(2E)-N-[3-[[(1S)-1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanylphenyl]-2-hydrazinylidene-3-methyliminopropanamide
CID 168913539
3-[[1-(1,3-benzothiazol-2-yl)-2-(3-carbamimidoylphenyl)ethyl]amino]sulfanyl-N-ethylbenzamide
CID 168913624
3-[[1-(6-methoxy-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylaniline
CID 168913677
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 780722
N-[4-(1,3-benzothiazol-2-ylsulfanyl)phenyl]-3-methylbenzamide
CID 163752210
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-methylphenyl)acetamide
CID 9047412
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylsulfanylbenzamide
CID 41147462
2-(3-but-1-ynylphenyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)-N-phenylsulfanylethanamine
CID 168913294
[2-(1,3-benzothiazol-2-yl)-5-[(3-methylbenzoyl)amino]phenyl] 3-methylbenzoate
CID 3544974
N-(3-methylphenyl)-3-(2-methylpropyl)benzamide
CID 158758785

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylphenyl]benzamide?
The IUPAC name of N-[3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylphenyl]benzamide (CID 168913357) is N-[3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylphenyl]benzamide.
What is the SMILES notation for N-[3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylphenyl]benzamide?
The canonical SMILES for N-[3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylphenyl]benzamide is Cc1cccc(CC(NSc2cccc(NC(=O)c3ccccc3)c2)c2nc3ccccc3s2)c1.
What is the InChIKey of N-[3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylphenyl]benzamide?
The InChIKey is DSOMOAUCSXBXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3OS2/c1-20-9-7-10-21(17-20)18-26(29-31-25-15-5-6-16-27(25)34-29)32-35-24-14-8-13-23(19-24)30-28(33)22-11-3-2-4-12-22/h2-17,19,26,32H,18H2,1H3,(H,30,33).
What are the key properties of N-[3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylphenyl]benzamide?
N-[3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylphenyl]benzamide has a molecular weight of 495.67 g/mol, XLogP of 7.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-(1,3-benzothiazol-2-yl)-2-(3-methylphenyl)ethyl]amino]sulfanylphenyl]benzamide is sourced from PubChem (CID 168913357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).