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

C15H26N4O3S2 — CID 18101389

IUPACmethyl 2-[[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)CSc1nnc(NC(C)(C)C)s1)C(=O)OC
InChIInChI=1S/C15H26N4O3S2/c1-7-9(2)11(12(21)22-6)16-10(20)8-23-14-19-18-13(24-14)17-15(3,4)5/h9,11H,7-8H2,1-6H3,(H,16,20)(H,17,18)
InChIKeyXKBPUJPGDPLRCF-UHFFFAOYSA-N
MW374.53 g/mol
LogP2.54
Rot. Bonds8

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

methyl 2-[[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate (PubChem CID 18101389) has the molecular formula C15H26N4O3S2 and a molecular weight of 374.53 g/mol. Its IUPAC name is methyl 2-[[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
PubChem CID18101389
Molecular FormulaC15H26N4O3S2
Molecular Weight374.53 g/mol
Exact Mass374.14
IUPAC Namemethyl 2-[[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate
SMILESCCC(C)C(NC(=O)CSc1nnc(NC(C)(C)C)s1)C(=O)OC
InChIInChI=1S/C15H26N4O3S2/c1-7-9(2)11(12(21)22-6)16-10(20)8-23-14-19-18-13(24-14)17-15(3,4)5/h9,11H,7-8H2,1-6H3,(H,16,20)(H,17,18)
InChIKeyXKBPUJPGDPLRCF-UHFFFAOYSA-N
XLogP2.54
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 52.54
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-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?
The IUPAC name of methyl 2-[[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate (CID 18101389) is methyl 2-[[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl 2-[[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate is CCC(C)C(NC(=O)CSc1nnc(NC(C)(C)C)s1)C(=O)OC.
What is the InChIKey of methyl 2-[[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?
The InChIKey is XKBPUJPGDPLRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O3S2/c1-7-9(2)11(12(21)22-6)16-10(20)8-23-14-19-18-13(24-14)17-15(3,4)5/h9,11H,7-8H2,1-6H3,(H,16,20)(H,17,18).
What are the key properties of methyl 2-[[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate?
methyl 2-[[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate has a molecular weight of 374.53 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[5-(tert-butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-3-methylpentanoate is sourced from PubChem (CID 18101389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).