4-(1,3-benzothiazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]butanamide

C19H21N3OS4 — CID 22592228

IUPAC4-(1,3-benzothiazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]butanamide
SMILESCSc1cc(C)nc(SC)c1NC(=O)CCCSc1nc2ccccc2s1
InChIInChI=1S/C19H21N3OS4/c1-12-11-15(24-2)17(18(20-12)25-3)22-16(23)9-6-10-26-19-21-13-7-4-5-8-14(13)27-19/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,22,23)
InChIKeyVOQQRWAJHWAAET-UHFFFAOYSA-N
MW435.67 g/mol
LogP5.95
Rot. Bonds8

About 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]butanamide

4-(1,3-benzothiazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]butanamide (PubChem CID 22592228) has the molecular formula C19H21N3OS4 and a molecular weight of 435.67 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]butanamide
PubChem CID22592228
Molecular FormulaC19H21N3OS4
Molecular Weight435.67 g/mol
Exact Mass435.06
IUPAC Name4-(1,3-benzothiazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]butanamide
SMILESCSc1cc(C)nc(SC)c1NC(=O)CCCSc1nc2ccccc2s1
InChIInChI=1S/C19H21N3OS4/c1-12-11-15(24-2)17(18(20-12)25-3)22-16(23)9-6-10-26-19-21-13-7-4-5-8-14(13)27-19/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,22,23)
InChIKeyVOQQRWAJHWAAET-UHFFFAOYSA-N
XLogP5.95
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.67
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]butanamide with MolForge

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Related Compounds

9-(1,3-benzothiazol-2-ylsulfanyl)-N-[2,6-di(propan-2-yl)phenyl]nonanamide
CID 22633593
N-(1H-benzimidazol-2-yl)-4-(1,3-benzothiazol-2-ylsulfanyl)butanamide
CID 2102629
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-phenylphenyl)butanamide
CID 7969044
5-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzene-1,3-dicarboxamide
CID 2523524
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methylbutan-2-yl)butanamide
CID 2109065
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-fluoro-2-methylphenyl)propanamide
CID 9077691
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide
CID 16551046
methyl 2-[6-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]amino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate
CID 22592073
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(6-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)butanamide
CID 16559405
6-(1,3-benzothiazol-2-ylsulfanyl)hexan-2-one
CID 43793990
3-(1,3-benzothiazol-2-ylsulfanyl)-N-methylpropanamide
CID 15005944
benzhydryl 4-(1,3-benzothiazol-2-ylsulfanyl)butanoate
CID 7191456

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]butanamide (CID 22592228) is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]butanamide is CSc1cc(C)nc(SC)c1NC(=O)CCCSc1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]butanamide?
The InChIKey is VOQQRWAJHWAAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3OS4/c1-12-11-15(24-2)17(18(20-12)25-3)22-16(23)9-6-10-26-19-21-13-7-4-5-8-14(13)27-19/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,22,23).
What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]butanamide?
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]butanamide has a molecular weight of 435.67 g/mol, XLogP of 5.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]butanamide is sourced from PubChem (CID 22592228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).