3,3-dimethyl-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide

C28H29N3O2S2 — CID 23100428

IUPAC3,3-dimethyl-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
SMILESCc1ccc2nc(NC(=O)C(Sc3ccc(NC(=O)CC(C)(C)C)cc3)c3ccccc3)sc2c1
InChIInChI=1S/C28H29N3O2S2/c1-18-10-15-22-23(16-18)35-27(30-22)31-26(33)25(19-8-6-5-7-9-19)34-21-13-11-20(12-14-21)29-24(32)17-28(2,3)4/h5-16,25H,17H2,1-4H3,(H,29,32)(H,30,31,33)
InChIKeyRUNFYTSHDKODKY-UHFFFAOYSA-N
MW503.69 g/mol
LogP7.45
Rot. Bonds7

About 3,3-dimethyl-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide

3,3-dimethyl-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide (PubChem CID 23100428) has the molecular formula C28H29N3O2S2 and a molecular weight of 503.69 g/mol. Its IUPAC name is 3,3-dimethyl-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
PubChem CID23100428
Molecular FormulaC28H29N3O2S2
Molecular Weight503.69 g/mol
Exact Mass503.17
IUPAC Name3,3-dimethyl-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
SMILESCc1ccc2nc(NC(=O)C(Sc3ccc(NC(=O)CC(C)(C)C)cc3)c3ccccc3)sc2c1
InChIInChI=1S/C28H29N3O2S2/c1-18-10-15-22-23(16-18)35-27(30-22)31-26(33)25(19-8-6-5-7-9-19)34-21-13-11-20(12-14-21)29-24(32)17-28(2,3)4/h5-16,25H,17H2,1-4H3,(H,29,32)(H,30,31,33)
InChIKeyRUNFYTSHDKODKY-UHFFFAOYSA-N
XLogP7.45
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,3-dimethyl-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide with MolForge

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Related Compounds

(E)-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 21168696
N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 23101523
2,6-dimethoxy-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21170527
2-(3-acetamidophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 18912331
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
CID 21168949
N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylacetamide
CID 21169676
4-[4-[2-(1,3-benzothiazol-2-ylamino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobutanoic acid
CID 22785128
N-[(Z)-1-(2-chlorophenyl)-3-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19713549
3,3-dimethyl-N-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
CID 22782011
N-[(Z)-1-(4-chlorophenyl)-3-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19713663
2-[[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18898543
2-methyl-N-[3-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 19298875

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide (CID 23100428) is 3,3-dimethyl-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide is Cc1ccc2nc(NC(=O)C(Sc3ccc(NC(=O)CC(C)(C)C)cc3)c3ccccc3)sc2c1.
What is the InChIKey of 3,3-dimethyl-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
The InChIKey is RUNFYTSHDKODKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S2/c1-18-10-15-22-23(16-18)35-27(30-22)31-26(33)25(19-8-6-5-7-9-19)34-21-13-11-20(12-14-21)29-24(32)17-28(2,3)4/h5-16,25H,17H2,1-4H3,(H,29,32)(H,30,31,33).
What are the key properties of 3,3-dimethyl-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
3,3-dimethyl-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide has a molecular weight of 503.69 g/mol, XLogP of 7.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[4-[2-[(6-methyl-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide is sourced from PubChem (CID 23100428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).