N-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide

C28H29N3O4S2 — CID 5139288

IUPACN-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
SMILESCCc1ccc(NC(=O)C(CC)Sc2nc3ccc(NC(=O)c4ccc(OC)c(OC)c4)cc3s2)cc1
InChIInChI=1S/C28H29N3O4S2/c1-5-17-7-10-19(11-8-17)29-27(33)24(6-2)36-28-31-21-13-12-20(16-25(21)37-28)30-26(32)18-9-14-22(34-3)23(15-18)35-4/h7-16,24H,5-6H2,1-4H3,(H,29,33)(H,30,32)
InChIKeyNELHSRPDTXHBMC-UHFFFAOYSA-N
MW535.69 g/mol
LogP6.64
Rot. Bonds10

About N-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide

N-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide (PubChem CID 5139288) has the molecular formula C28H29N3O4S2 and a molecular weight of 535.69 g/mol. Its IUPAC name is N-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
PubChem CID5139288
Molecular FormulaC28H29N3O4S2
Molecular Weight535.69 g/mol
Exact Mass535.16
IUPAC NameN-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
SMILESCCc1ccc(NC(=O)C(CC)Sc2nc3ccc(NC(=O)c4ccc(OC)c(OC)c4)cc3s2)cc1
InChIInChI=1S/C28H29N3O4S2/c1-5-17-7-10-19(11-8-17)29-27(33)24(6-2)36-28-31-21-13-12-20(16-25(21)37-28)30-26(32)18-9-14-22(34-3)23(15-18)35-4/h7-16,24H,5-6H2,1-4H3,(H,29,33)(H,30,32)
InChIKeyNELHSRPDTXHBMC-UHFFFAOYSA-N
XLogP6.64
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.69
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide with MolForge

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Related Compounds

N-[2-(2-amino-2-oxoethyl)sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
CID 46264270
N-[2-[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-4-methoxybenzamide
CID 980132
N-[2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
CID 17273906
N-(4-acetylphenyl)-2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]butanamide
CID 3151291
(2S)-N-(4-acetylphenyl)-2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]butanamide
CID 1077051
N-[3-[1-(3,4-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902823
4-chloro-N-[2-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]benzamide
CID 23877966
2-amino-N-(3,4-dimethoxyphenyl)-1,3-benzothiazole-6-carboxamide
CID 141297595
N-(2-amino-1,3-benzothiazol-6-yl)-4-ethylbenzamide
CID 94675029
3,4-dimethoxy-N-[3-[1-oxo-1-(4-sulfamoylanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18902863
N-[3-[1-[4-(1,3-benzoxazol-2-yl)anilino]-1-oxobutan-2-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902870
N-(2-acetamido-1,3-benzothiazol-6-yl)-3-methoxy-4-propan-2-yloxybenzamide
CID 55768753

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide (CID 5139288) is N-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide is CCc1ccc(NC(=O)C(CC)Sc2nc3ccc(NC(=O)c4ccc(OC)c(OC)c4)cc3s2)cc1.
What is the InChIKey of N-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide?
The InChIKey is NELHSRPDTXHBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4S2/c1-5-17-7-10-19(11-8-17)29-27(33)24(6-2)36-28-31-21-13-12-20(16-25(21)37-28)30-26(32)18-9-14-22(34-3)23(15-18)35-4/h7-16,24H,5-6H2,1-4H3,(H,29,33)(H,30,32).
What are the key properties of N-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide?
N-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide has a molecular weight of 535.69 g/mol, XLogP of 6.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-ethylanilino)-1-oxobutan-2-yl]sulfanyl-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 5139288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).