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

C27H27N3O3S2 — CID 18912478

IUPACN-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1cccc(SC(C(=O)Nc2nc3ccc(OCC)cc3s2)c2ccccc2)c1
InChIInChI=1S/C27H27N3O3S2/c1-3-9-24(31)28-19-12-8-13-21(16-19)34-25(18-10-6-5-7-11-18)26(32)30-27-29-22-15-14-20(33-4-2)17-23(22)35-27/h5-8,10-17,25H,3-4,9H2,1-2H3,(H,28,31)(H,29,30,32)
InChIKeyHVQDHRPJNHRHPQ-UHFFFAOYSA-N
MW505.67 g/mol
LogP6.91
Rot. Bonds10

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

N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide (PubChem CID 18912478) has the molecular formula C27H27N3O3S2 and a molecular weight of 505.67 g/mol. Its IUPAC name is N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide.

Molecular Properties

Compound NameN-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
PubChem CID18912478
Molecular FormulaC27H27N3O3S2
Molecular Weight505.67 g/mol
Exact Mass505.15
IUPAC NameN-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide
SMILESCCCC(=O)Nc1cccc(SC(C(=O)Nc2nc3ccc(OCC)cc3s2)c2ccccc2)c1
InChIInChI=1S/C27H27N3O3S2/c1-3-9-24(31)28-19-12-8-13-21(16-19)34-25(18-10-6-5-7-11-18)26(32)30-27-29-22-15-14-20(33-4-2)17-23(22)35-27/h5-8,10-17,25H,3-4,9H2,1-2H3,(H,28,31)(H,29,30,32)
InChIKeyHVQDHRPJNHRHPQ-UHFFFAOYSA-N
XLogP6.91
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.67
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
CID 19298734
N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18912982
N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18913126
N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]pentanamide
CID 18912802
N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 21171475
N-[3-[2-oxo-1-phenyl-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]butanamide
CID 18912469
2-(3-acetamidophenyl)sulfanyl-N-(6-methyl-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 18912331
N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 19299058
N-[4-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 21171476
ethyl 2-[2-[[2-[3-(butanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]-1,3-thiazol-4-yl]acetate
CID 18912468
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenylacetamide
CID 19318270
N-(6-methoxy-1,3-benzothiazol-2-yl)-2-phenyl-2-[4-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
CID 21168949

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
The IUPAC name of N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide (CID 18912478) is N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide.
What is the SMILES notation for N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
The canonical SMILES for N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide is CCCC(=O)Nc1cccc(SC(C(=O)Nc2nc3ccc(OCC)cc3s2)c2ccccc2)c1.
What is the InChIKey of N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
The InChIKey is HVQDHRPJNHRHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S2/c1-3-9-24(31)28-19-12-8-13-21(16-19)34-25(18-10-6-5-7-11-18)26(32)30-27-29-22-15-14-20(33-4-2)17-23(22)35-27/h5-8,10-17,25H,3-4,9H2,1-2H3,(H,28,31)(H,29,30,32).
What are the key properties of N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide?
N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide has a molecular weight of 505.67 g/mol, XLogP of 6.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]butanamide is sourced from PubChem (CID 18912478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).