methyl 2-[[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate

C13H22N4O3S2 — CID 18092542

IUPACmethyl 2-[[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
SMILESCCNc1nnc(SCC(=O)NC(C(=O)OC)C(C)CC)s1
InChIInChI=1S/C13H22N4O3S2/c1-5-8(3)10(11(19)20-4)15-9(18)7-21-13-17-16-12(22-13)14-6-2/h8,10H,5-7H2,1-4H3,(H,14,16)(H,15,18)
InChIKeyHLJSCSUETIXHTP-UHFFFAOYSA-N
MW346.48 g/mol
LogP1.77
Rot. Bonds9

About methyl 2-[[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate

methyl 2-[[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate (PubChem CID 18092542) has the molecular formula C13H22N4O3S2 and a molecular weight of 346.48 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
PubChem CID18092542
Molecular FormulaC13H22N4O3S2
Molecular Weight346.48 g/mol
Exact Mass346.11
IUPAC Namemethyl 2-[[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
SMILESCCNc1nnc(SCC(=O)NC(C(=O)OC)C(C)CC)s1
InChIInChI=1S/C13H22N4O3S2/c1-5-8(3)10(11(19)20-4)15-9(18)7-21-13-17-16-12(22-13)14-6-2/h8,10H,5-7H2,1-4H3,(H,14,16)(H,15,18)
InChIKeyHLJSCSUETIXHTP-UHFFFAOYSA-N
XLogP1.77
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl 2-[[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate (CID 18092542) is methyl 2-[[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate is CCNc1nnc(SCC(=O)NC(C(=O)OC)C(C)CC)s1.
What is the InChIKey of methyl 2-[[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?
The InChIKey is HLJSCSUETIXHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S2/c1-5-8(3)10(11(19)20-4)15-9(18)7-21-13-17-16-12(22-13)14-6-2/h8,10H,5-7H2,1-4H3,(H,14,16)(H,15,18).
What are the key properties of methyl 2-[[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?
methyl 2-[[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate has a molecular weight of 346.48 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 18092542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).