N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H21N5O3S2 — CID 3213854

IUPACN-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1ccoc1C
InChIInChI=1S/C17H21N5O3S2/c1-10-12(3)27-16(18-10)19-14(23)9-26-17-21-20-15(22(17)6-8-24-4)13-5-7-25-11(13)2/h5,7H,6,8-9H2,1-4H3,(H,18,19,23)
InChIKeyCAXLUCPZGPRSTF-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.30
Rot. Bonds8

About N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3213854) has the molecular formula C17H21N5O3S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3213854
Molecular FormulaC17H21N5O3S2
Molecular Weight407.52 g/mol
Exact Mass407.11
IUPAC NameN-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1ccoc1C
InChIInChI=1S/C17H21N5O3S2/c1-10-12(3)27-16(18-10)19-14(23)9-26-17-21-20-15(22(17)6-8-24-4)13-5-7-25-11(13)2/h5,7H,6,8-9H2,1-4H3,(H,18,19,23)
InChIKeyCAXLUCPZGPRSTF-UHFFFAOYSA-N
XLogP3.30
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3213854) is N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCn1c(SCC(=O)Nc2nc(C)c(C)s2)nnc1-c1ccoc1C.
What is the InChIKey of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CAXLUCPZGPRSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S2/c1-10-12(3)27-16(18-10)19-14(23)9-26-17-21-20-15(22(17)6-8-24-4)13-5-7-25-11(13)2/h5,7H,6,8-9H2,1-4H3,(H,18,19,23).
What are the key properties of N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 407.52 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-(2-methoxyethyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3213854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).