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

C21H23ClN4O3S2 — CID 41023382

IUPACN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CSc1nnc(NC[C@H]2CCCO2)s1
InChIInChI=1S/C21H23ClN4O3S2/c1-26(12-17-8-9-18(29-17)14-4-6-15(22)7-5-14)19(27)13-30-21-25-24-20(31-21)23-11-16-3-2-10-28-16/h4-9,16H,2-3,10-13H2,1H3,(H,23,24)/t16-/m1/s1
InChIKeyNMRYDGQEVNUWPB-MRXNPFEDSA-N
MW479.03 g/mol
LogP4.79
Rot. Bonds9

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

N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 41023382) has the molecular formula C21H23ClN4O3S2 and a molecular weight of 479.03 g/mol. Its IUPAC name is N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID41023382
Molecular FormulaC21H23ClN4O3S2
Molecular Weight479.03 g/mol
Exact Mass478.09
IUPAC NameN-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CSc1nnc(NC[C@H]2CCCO2)s1
InChIInChI=1S/C21H23ClN4O3S2/c1-26(12-17-8-9-18(29-17)14-4-6-15(22)7-5-14)19(27)13-30-21-25-24-20(31-21)23-11-16-3-2-10-28-16/h4-9,16H,2-3,10-13H2,1H3,(H,23,24)/t16-/m1/s1
InChIKeyNMRYDGQEVNUWPB-MRXNPFEDSA-N
XLogP4.79
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.03
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 55443170
2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 51258799
N-(5-chloro-2-fluorophenyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46639753
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 40682684
N-(cyclohexen-1-yl)-N-ethyl-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46685476
5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 9450319
N-cyclohexyl-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 41242787
1-(3,4-dimethylphenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 9478196
5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 42945297
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 24578496
1-(3-bromothiophen-2-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 55753317
1-(2,6-dimethylpiperidin-1-yl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 51258771

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 41023382) is N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CN(Cc1ccc(-c2ccc(Cl)cc2)o1)C(=O)CSc1nnc(NC[C@H]2CCCO2)s1.
What is the InChIKey of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is NMRYDGQEVNUWPB-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23ClN4O3S2/c1-26(12-17-8-9-18(29-17)14-4-6-15(22)7-5-14)19(27)13-30-21-25-24-20(31-21)23-11-16-3-2-10-28-16/h4-9,16H,2-3,10-13H2,1H3,(H,23,24)/t16-/m1/s1.
What are the key properties of N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 479.03 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-N-methyl-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 41023382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).