methyl 1-(propan-2-ylamino)-2-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylate

C14H23N3O2S2 — CID 79586576

IUPACmethyl 1-(propan-2-ylamino)-2-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(C)C)CCCC1CCSc1nncs1
InChIInChI=1S/C14H23N3O2S2/c1-10(2)16-14(12(18)19-3)7-4-5-11(14)6-8-20-13-17-15-9-21-13/h9-11,16H,4-8H2,1-3H3
InChIKeyLPKYJFMIRUTBDV-UHFFFAOYSA-N
MW329.49 g/mol
LogP2.73
Rot. Bonds7

About methyl 1-(propan-2-ylamino)-2-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylate

methyl 1-(propan-2-ylamino)-2-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylate (PubChem CID 79586576) has the molecular formula C14H23N3O2S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is methyl 1-(propan-2-ylamino)-2-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(propan-2-ylamino)-2-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylate
PubChem CID79586576
Molecular FormulaC14H23N3O2S2
Molecular Weight329.49 g/mol
Exact Mass329.12
IUPAC Namemethyl 1-(propan-2-ylamino)-2-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(C)C)CCCC1CCSc1nncs1
InChIInChI=1S/C14H23N3O2S2/c1-10(2)16-14(12(18)19-3)7-4-5-11(14)6-8-20-13-17-15-9-21-13/h9-11,16H,4-8H2,1-3H3
InChIKeyLPKYJFMIRUTBDV-UHFFFAOYSA-N
XLogP2.73
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(propan-2-ylamino)-2-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-(propan-2-ylamino)-2-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylate (CID 79586576) is methyl 1-(propan-2-ylamino)-2-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-(propan-2-ylamino)-2-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-(propan-2-ylamino)-2-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylate is COC(=O)C1(NC(C)C)CCCC1CCSc1nncs1.
What is the InChIKey of methyl 1-(propan-2-ylamino)-2-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylate?
The InChIKey is LPKYJFMIRUTBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S2/c1-10(2)16-14(12(18)19-3)7-4-5-11(14)6-8-20-13-17-15-9-21-13/h9-11,16H,4-8H2,1-3H3.
What are the key properties of methyl 1-(propan-2-ylamino)-2-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylate?
methyl 1-(propan-2-ylamino)-2-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylate has a molecular weight of 329.49 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(propan-2-ylamino)-2-[2-(1,3,4-thiadiazol-2-ylsulfanyl)ethyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 79586576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).