2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide

C16H18N4O2S3 — CID 4651821

IUPAC2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCC(SC1=NCCS1)C(=O)Nc1nnc(-c2ccccc2OC)s1
InChIInChI=1S/C16H18N4O2S3/c1-3-12(24-16-17-8-9-23-16)13(21)18-15-20-19-14(25-15)10-6-4-5-7-11(10)22-2/h4-7,12H,3,8-9H2,1-2H3,(H,18,20,21)
InChIKeyMNGVNASUBKMCCV-UHFFFAOYSA-N
MW394.55 g/mol
LogP3.77
Rot. Bonds6

About 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide

2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 4651821) has the molecular formula C16H18N4O2S3 and a molecular weight of 394.55 g/mol. Its IUPAC name is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID4651821
Molecular FormulaC16H18N4O2S3
Molecular Weight394.55 g/mol
Exact Mass394.06
IUPAC Name2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCC(SC1=NCCS1)C(=O)Nc1nnc(-c2ccccc2OC)s1
InChIInChI=1S/C16H18N4O2S3/c1-3-12(24-16-17-8-9-23-16)13(21)18-15-20-19-14(25-15)10-6-4-5-7-11(10)22-2/h4-7,12H,3,8-9H2,1-2H3,(H,18,20,21)
InChIKeyMNGVNASUBKMCCV-UHFFFAOYSA-N
XLogP3.77
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.55
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-ethyl-5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-amine
CID 2174397
N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamic acid methyl ester
CID 1385839
N-(5-Isopropyl-[1,3,4]thiadiazol-2-yl)-N'-(2-methoxy-benzyl)-succinamide
CID 1400789
N-(2-Methoxy-benzyl)-N'-(5-propyl-[1,3,4]thiadiazol-2-yl)-succinamide
CID 1414750
N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)thio]acetamide
CID 4071396
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 4252621
N-(5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl)-2-((4-methyl-4H-1,2,4-triazol-3-yl)thio)propanamide
CID 16194624
N'-hydroxy-N-[5-(4-methoxyphenyl)-1,3,4-thiadiazol-2-yl]heptanediamide
CID 118716285
Butyl [5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 665034
N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 665132
N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 665459
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-N'-(2-methoxy-benzyl)-succinamide
CID 938952

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 4651821) is 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide is CCC(SC1=NCCS1)C(=O)Nc1nnc(-c2ccccc2OC)s1.
What is the InChIKey of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is MNGVNASUBKMCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S3/c1-3-12(24-16-17-8-9-23-16)13(21)18-15-20-19-14(25-15)10-6-4-5-7-11(10)22-2/h4-7,12H,3,8-9H2,1-2H3,(H,18,20,21).
What are the key properties of 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide?
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 394.55 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-N-[5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 4651821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).