N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetamide

C12H17N5OS3 — CID 50949141

IUPACN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetamide
SMILESCCSc1nnc(NC(=O)CN(C)C(C)c2nccs2)s1
InChIInChI=1S/C12H17N5OS3/c1-4-19-12-16-15-11(21-12)14-9(18)7-17(3)8(2)10-13-5-6-20-10/h5-6,8H,4,7H2,1-3H3,(H,14,15,18)
InChIKeyIMPULZZYMDHWEA-UHFFFAOYSA-N
MW343.50 g/mol
LogP2.74
Rot. Bonds7

About N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetamide

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetamide (PubChem CID 50949141) has the molecular formula C12H17N5OS3 and a molecular weight of 343.50 g/mol. Its IUPAC name is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetamide.

Molecular Properties

Compound NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetamide
PubChem CID50949141
Molecular FormulaC12H17N5OS3
Molecular Weight343.50 g/mol
Exact Mass343.06
IUPAC NameN-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetamide
SMILESCCSc1nnc(NC(=O)CN(C)C(C)c2nccs2)s1
InChIInChI=1S/C12H17N5OS3/c1-4-19-12-16-15-11(21-12)14-9(18)7-17(3)8(2)10-13-5-6-20-10/h5-6,8H,4,7H2,1-3H3,(H,14,15,18)
InChIKeyIMPULZZYMDHWEA-UHFFFAOYSA-N
XLogP2.74
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

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CID 50959762
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N-[(2-ethylsulfanylpyrimidin-5-yl)methyl]-N-methyl-1-(1,3-thiazol-2-yl)ethanamine
CID 77096662
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetamide?
The IUPAC name of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetamide (CID 50949141) is N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetamide.
What is the SMILES notation for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetamide?
The canonical SMILES for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetamide is CCSc1nnc(NC(=O)CN(C)C(C)c2nccs2)s1.
What is the InChIKey of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetamide?
The InChIKey is IMPULZZYMDHWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5OS3/c1-4-19-12-16-15-11(21-12)14-9(18)7-17(3)8(2)10-13-5-6-20-10/h5-6,8H,4,7H2,1-3H3,(H,14,15,18).
What are the key properties of N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetamide?
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetamide has a molecular weight of 343.50 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-2-[methyl-[1-(1,3-thiazol-2-yl)ethyl]amino]acetamide is sourced from PubChem (CID 50949141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).