N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C21H28N6O3S2 — CID 43869720

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCc1nnc(NC(=O)C(C)Sc2nnc(C(C)Oc3ccccc3OC)n2C(C)C)s1
InChIInChI=1S/C21H28N6O3S2/c1-7-17-23-25-20(32-17)22-19(28)14(5)31-21-26-24-18(27(21)12(2)3)13(4)30-16-11-9-8-10-15(16)29-6/h8-14H,7H2,1-6H3,(H,22,25,28)
InChIKeyCRHDKPAYXDWOLL-UHFFFAOYSA-N
MW476.63 g/mol
LogP4.54
Rot. Bonds10

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 43869720) has the molecular formula C21H28N6O3S2 and a molecular weight of 476.63 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID43869720
Molecular FormulaC21H28N6O3S2
Molecular Weight476.63 g/mol
Exact Mass476.17
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCc1nnc(NC(=O)C(C)Sc2nnc(C(C)Oc3ccccc3OC)n2C(C)C)s1
InChIInChI=1S/C21H28N6O3S2/c1-7-17-23-25-20(32-17)22-19(28)14(5)31-21-26-24-18(27(21)12(2)3)13(4)30-16-11-9-8-10-15(16)29-6/h8-14H,7H2,1-6H3,(H,22,25,28)
InChIKeyCRHDKPAYXDWOLL-UHFFFAOYSA-N
XLogP4.54
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-fluorophenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43867825
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43870446
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 43869534
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(4-methoxyphenoxy)ethyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43884130
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 43869799
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[4-propan-2-yl-5-[1-(2-propan-2-ylphenoxy)ethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 43866817
2-[[5-[(2,6-dimethylphenoxy)methyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 17019292
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 43868024
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)propanamide
CID 43869377
2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 43869373
2-[[5-[1-(2-fluorophenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 43868093
2-[[5-[1-(3-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)propanamide
CID 43883444

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 43869720) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCc1nnc(NC(=O)C(C)Sc2nnc(C(C)Oc3ccccc3OC)n2C(C)C)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is CRHDKPAYXDWOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S2/c1-7-17-23-25-20(32-17)22-19(28)14(5)31-21-26-24-18(27(21)12(2)3)13(4)30-16-11-9-8-10-15(16)29-6/h8-14H,7H2,1-6H3,(H,22,25,28).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 476.63 g/mol, XLogP of 4.54, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[5-[1-(2-methoxyphenoxy)ethyl]-4-propan-2-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 43869720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).