methyl 2-[6-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]amino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate

C23H27N3O4S3 — CID 22592073

IUPACmethyl 2-[6-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]amino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate
SMILESCOC(=O)c1cccc2nc(SCCCCCC(=O)Nc3c(SC)cc(C)nc3SC)oc12
InChIInChI=1S/C23H27N3O4S3/c1-14-13-17(31-3)19(21(24-14)32-4)26-18(27)11-6-5-7-12-33-23-25-16-10-8-9-15(20(16)30-23)22(28)29-2/h8-10,13H,5-7,11-12H2,1-4H3,(H,26,27)
InChIKeyIOLXTLNXKOYVQT-UHFFFAOYSA-N
MW505.69 g/mol
LogP6.05
Rot. Bonds11

About methyl 2-[6-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]amino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate

methyl 2-[6-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]amino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate (PubChem CID 22592073) has the molecular formula C23H27N3O4S3 and a molecular weight of 505.69 g/mol. Its IUPAC name is methyl 2-[6-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]amino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-[6-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]amino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate
PubChem CID22592073
Molecular FormulaC23H27N3O4S3
Molecular Weight505.69 g/mol
Exact Mass505.12
IUPAC Namemethyl 2-[6-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]amino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate
SMILESCOC(=O)c1cccc2nc(SCCCCCC(=O)Nc3c(SC)cc(C)nc3SC)oc12
InChIInChI=1S/C23H27N3O4S3/c1-14-13-17(31-3)19(21(24-14)32-4)26-18(27)11-6-5-7-12-33-23-25-16-10-8-9-15(20(16)30-23)22(28)29-2/h8-10,13H,5-7,11-12H2,1-4H3,(H,26,27)
InChIKeyIOLXTLNXKOYVQT-UHFFFAOYSA-N
XLogP6.05
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.69
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[6-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]amino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[6-[2,6-di(propan-2-yl)anilino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate
CID 22666115
4-(1,3-benzothiazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]butanamide
CID 22592228
N-[2,6-di(propan-2-yl)phenyl]-9-[[7-(trifluoromethyl)-1,3-benzoxazol-2-yl]sulfanyl]nonanamide
CID 22666098
N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]-7-[(5-chloro-4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)sulfanyl]heptanamide
CID 22592110
7-(1H-benzimidazol-2-ylsulfanyl)-N-[2,4-bis(ethylsulfanyl)-6-methyl-3-pyridinyl]heptanamide
CID 22592154
6-(1,3-benzoxazol-2-ylsulfanyl)-N-(5-methylsulfanyl-2-pyridinyl)hexanamide
CID 69278120
5-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]pentanamide
CID 22592096
6-(1H-benzimidazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]hexanamide
CID 22592182
N-[2,6-di(propan-2-yl)phenyl]-6-([1,3]oxazolo[4,5-c]pyridin-2-ylsulfanyl)hexanamide
CID 22666135
2-[4-(hexylsulfanylmethoxy)-3-methoxyphenyl]-N-[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]acetamide
CID 54190882
2-methylsulfanyl-1,3-benzoxazole-7-carboxylic acid
CID 118809335
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[6-methyl-2,4-bis(propan-2-ylsulfanyl)-3-pyridinyl]acetamide
CID 22592140

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]amino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate?
The IUPAC name of methyl 2-[6-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]amino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate (CID 22592073) is methyl 2-[6-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]amino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate.
What is the SMILES notation for methyl 2-[6-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]amino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate?
The canonical SMILES for methyl 2-[6-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]amino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate is COC(=O)c1cccc2nc(SCCCCCC(=O)Nc3c(SC)cc(C)nc3SC)oc12.
What is the InChIKey of methyl 2-[6-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]amino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate?
The InChIKey is IOLXTLNXKOYVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S3/c1-14-13-17(31-3)19(21(24-14)32-4)26-18(27)11-6-5-7-12-33-23-25-16-10-8-9-15(20(16)30-23)22(28)29-2/h8-10,13H,5-7,11-12H2,1-4H3,(H,26,27).
What are the key properties of methyl 2-[6-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]amino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate?
methyl 2-[6-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]amino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate has a molecular weight of 505.69 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-[[6-methyl-2,4-bis(methylsulfanyl)-3-pyridinyl]amino]-6-oxohexyl]sulfanyl-1,3-benzoxazole-7-carboxylate is sourced from PubChem (CID 22592073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).