N-(2,5-dimethoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C17H22N4O4S2 — CID 27064646

IUPACN-(2,5-dimethoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(NC[C@H]3CCCO3)s2)c1
InChIInChI=1S/C17H22N4O4S2/c1-23-11-5-6-14(24-2)13(8-11)19-15(22)10-26-17-21-20-16(27-17)18-9-12-4-3-7-25-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,18,20)(H,19,22)/t12-/m1/s1
InChIKeyANEXRCUOWKMSPZ-GFCCVEGCSA-N
MW410.52 g/mol
LogP2.88
Rot. Bonds9

About N-(2,5-dimethoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(2,5-dimethoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 27064646) has the molecular formula C17H22N4O4S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID27064646
Molecular FormulaC17H22N4O4S2
Molecular Weight410.52 g/mol
Exact Mass410.11
IUPAC NameN-(2,5-dimethoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(OC)c(NC(=O)CSc2nnc(NC[C@H]3CCCO3)s2)c1
InChIInChI=1S/C17H22N4O4S2/c1-23-11-5-6-14(24-2)13(8-11)19-15(22)10-26-17-21-20-16(27-17)18-9-12-4-3-7-25-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,18,20)(H,19,22)/t12-/m1/s1
InChIKeyANEXRCUOWKMSPZ-GFCCVEGCSA-N
XLogP2.88
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3212476
1-(3-bromo-4-methoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 27065329
N-(5-chloro-2-fluorophenyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46639753
N-(2,5-dimethoxyphenyl)-2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7754038
N-(3-fluoro-4-methylphenyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 51258783
N-(2,5-dimethoxyphenyl)-2-[[5-ethyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19716242
4-chloro-N-[5-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 18561095
1-(3,4-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9478196
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4-dimethoxyphenyl)acetamide
CID 8674537
N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9292454
N-(2,3-dihydro-1H-inden-5-yl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 9292453
5-chloro-2-methoxy-N-[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]benzamide
CID 44956752

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 27064646) is N-(2,5-dimethoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1ccc(OC)c(NC(=O)CSc2nnc(NC[C@H]3CCCO3)s2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is ANEXRCUOWKMSPZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22N4O4S2/c1-23-11-5-6-14(24-2)13(8-11)19-15(22)10-26-17-21-20-16(27-17)18-9-12-4-3-7-25-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,18,20)(H,19,22)/t12-/m1/s1.
What are the key properties of N-(2,5-dimethoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(2,5-dimethoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 410.52 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 27064646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).