2-methoxy-N-[[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

C18H20N6O3S2 — CID 6500285

IUPAC2-methoxy-N-[[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccccc1C(=O)NCc1nnc(SC(C)C(=O)Nc2nccs2)n1C
InChIInChI=1S/C18H20N6O3S2/c1-11(15(25)21-17-19-8-9-28-17)29-18-23-22-14(24(18)2)10-20-16(26)12-6-4-5-7-13(12)27-3/h4-9,11H,10H2,1-3H3,(H,20,26)(H,19,21,25)
InChIKeySCBZPRLQCRKYML-UHFFFAOYSA-N
MW432.53 g/mol
LogP2.33
Rot. Bonds8

About 2-methoxy-N-[[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

2-methoxy-N-[[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 6500285) has the molecular formula C18H20N6O3S2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 2-methoxy-N-[[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name2-methoxy-N-[[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID6500285
Molecular FormulaC18H20N6O3S2
Molecular Weight432.53 g/mol
Exact Mass432.10
IUPAC Name2-methoxy-N-[[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccccc1C(=O)NCc1nnc(SC(C)C(=O)Nc2nccs2)n1C
InChIInChI=1S/C18H20N6O3S2/c1-11(15(25)21-17-19-8-9-28-17)29-18-23-22-14(24(18)2)10-20-16(26)12-6-4-5-7-13(12)27-3/h4-9,11H,10H2,1-3H3,(H,20,26)(H,19,21,25)
InChIKeySCBZPRLQCRKYML-UHFFFAOYSA-N
XLogP2.33
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 2-methoxy-N-[[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 6500285) is 2-methoxy-N-[[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 2-methoxy-N-[[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 2-methoxy-N-[[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is COc1ccccc1C(=O)NCc1nnc(SC(C)C(=O)Nc2nccs2)n1C.
What is the InChIKey of 2-methoxy-N-[[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is SCBZPRLQCRKYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S2/c1-11(15(25)21-17-19-8-9-28-17)29-18-23-22-14(24(18)2)10-20-16(26)12-6-4-5-7-13(12)27-3/h4-9,11H,10H2,1-3H3,(H,20,26)(H,19,21,25).
What are the key properties of 2-methoxy-N-[[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
2-methoxy-N-[[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 432.53 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[4-methyl-5-[1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 6500285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).