4-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)butanamide

C24H28N2O3S3 — CID 44948487

IUPAC4-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)butanamide
SMILESCOc1ccc(SCCCC(=O)N(CC2CCCO2)c2nc3c(SC)cccc3s2)cc1
InChIInChI=1S/C24H28N2O3S3/c1-28-17-10-12-19(13-11-17)31-15-5-9-22(27)26(16-18-6-4-14-29-18)24-25-23-20(30-2)7-3-8-21(23)32-24/h3,7-8,10-13,18H,4-6,9,14-16H2,1-2H3
InChIKeyKRDJAUZYHMVZJH-UHFFFAOYSA-N
MW488.70 g/mol
LogP6.11
Rot. Bonds10

About 4-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)butanamide

4-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)butanamide (PubChem CID 44948487) has the molecular formula C24H28N2O3S3 and a molecular weight of 488.70 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)butanamide
PubChem CID44948487
Molecular FormulaC24H28N2O3S3
Molecular Weight488.70 g/mol
Exact Mass488.13
IUPAC Name4-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)butanamide
SMILESCOc1ccc(SCCCC(=O)N(CC2CCCO2)c2nc3c(SC)cccc3s2)cc1
InChIInChI=1S/C24H28N2O3S3/c1-28-17-10-12-19(13-11-17)31-15-5-9-22(27)26(16-18-6-4-14-29-18)24-25-23-20(30-2)7-3-8-21(23)32-24/h3,7-8,10-13,18H,4-6,9,14-16H2,1-2H3
InChIKeyKRDJAUZYHMVZJH-UHFFFAOYSA-N
XLogP6.11
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.70
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8702981
3-methoxy-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8702978
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8702954
2-(4-methylsulfanylphenyl)-N-(oxolan-2-ylmethyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)acetamide
CID 16938857
N-(4-methoxy-1,3-benzothiazol-2-yl)-2-naphthalen-2-yl-N-(oxolan-2-ylmethyl)acetamide
CID 16849731
N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44937645
N-[3-(dimethylamino)propyl]-N-(4-ethoxy-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41085713
N-[2-(diethylamino)ethyl]-N-(4-ethyl-1,3-benzothiazol-2-yl)-4-(4-methoxyphenyl)sulfanylbutanamide;hydrochloride
CID 44937642
N-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
CID 44946455
2-(2,5-dimethylphenyl)-N-(4-methoxy-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 43989690
N-(oxolan-2-ylmethyl)-3-phenyl-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)propanamide
CID 16938809
N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)-4-piperidin-1-ylsulfonylbenzamide
CID 44948384

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)butanamide?
The IUPAC name of 4-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)butanamide (CID 44948487) is 4-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)butanamide.
What is the SMILES notation for 4-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)butanamide?
The canonical SMILES for 4-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)butanamide is COc1ccc(SCCCC(=O)N(CC2CCCO2)c2nc3c(SC)cccc3s2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)butanamide?
The InChIKey is KRDJAUZYHMVZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S3/c1-28-17-10-12-19(13-11-17)31-15-5-9-22(27)26(16-18-6-4-14-29-18)24-25-23-20(30-2)7-3-8-21(23)32-24/h3,7-8,10-13,18H,4-6,9,14-16H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)butanamide?
4-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)butanamide has a molecular weight of 488.70 g/mol, XLogP of 6.11, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)sulfanyl-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)-N-(oxolan-2-ylmethyl)butanamide is sourced from PubChem (CID 44948487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).