N'-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(thiophen-2-ylmethyl)butanediamide

C12H14N4O2S2 — CID 939399

IUPACN'-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(thiophen-2-ylmethyl)butanediamide
SMILESCc1nnc(NC(=O)CCC(=O)NCc2cccs2)s1
InChIInChI=1S/C12H14N4O2S2/c1-8-15-16-12(20-8)14-11(18)5-4-10(17)13-7-9-3-2-6-19-9/h2-3,6H,4-5,7H2,1H3,(H,13,17)(H,14,16,18)
InChIKeyYOBZUWJPADUJPN-UHFFFAOYSA-N
MW310.40 g/mol
LogP1.94
Rot. Bonds6

About N'-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(thiophen-2-ylmethyl)butanediamide

N'-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(thiophen-2-ylmethyl)butanediamide (PubChem CID 939399) has the molecular formula C12H14N4O2S2 and a molecular weight of 310.40 g/mol. Its IUPAC name is N'-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(thiophen-2-ylmethyl)butanediamide.

Molecular Properties

Compound NameN'-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(thiophen-2-ylmethyl)butanediamide
PubChem CID939399
Molecular FormulaC12H14N4O2S2
Molecular Weight310.40 g/mol
Exact Mass310.06
IUPAC NameN'-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(thiophen-2-ylmethyl)butanediamide
SMILESCc1nnc(NC(=O)CCC(=O)NCc2cccs2)s1
InChIInChI=1S/C12H14N4O2S2/c1-8-15-16-12(20-8)14-11(18)5-4-10(17)13-7-9-3-2-6-19-9/h2-3,6H,4-5,7H2,1H3,(H,13,17)(H,14,16,18)
InChIKeyYOBZUWJPADUJPN-UHFFFAOYSA-N
XLogP1.94
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-Isopropyl-[1,3,4]thiadiazol-2-yl)-N'-thiophen-2-ylmethyl-succinamide
CID 1627306
N-(5-{[(Thiophen-2-ylmethyl)-carbamoyl]-methylsulfanyl}-[1,3,4]thiadiazol-2-yl)-isobutyramide
CID 648566
N-[(2Z)-5-cyclohexyl-1,3,4-thiadiazol-2(3H)-ylidene]-N'-(thiophen-2-ylmethyl)butanediamide
CID 663765
N-(5-ethyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 745404
N-(5-propyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 809018
N-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 977537
Thiophene-2-carboxylic acid {5-[(diisopropylcarbamoyl)-methylsulfanyl]-[1,3,4]thiadiazol-2-yl}-amide
CID 3220504
N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]butanamide
CID 3220527
2,2-dimethyl-N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 3220530
N-[5-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]cyclopropanecarboxamide
CID 3220531
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(thiophen-2-yl)acetamide
CID 651910
2-Methyl-N-(5-thiophen-2-yl-[1,3,4]thiadiazol-2-yl)-butyramide
CID 654028

Frequently Asked Questions

What is the IUPAC name of N'-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(thiophen-2-ylmethyl)butanediamide?
The IUPAC name of N'-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(thiophen-2-ylmethyl)butanediamide (CID 939399) is N'-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(thiophen-2-ylmethyl)butanediamide.
What is the SMILES notation for N'-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(thiophen-2-ylmethyl)butanediamide?
The canonical SMILES for N'-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(thiophen-2-ylmethyl)butanediamide is Cc1nnc(NC(=O)CCC(=O)NCc2cccs2)s1.
What is the InChIKey of N'-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(thiophen-2-ylmethyl)butanediamide?
The InChIKey is YOBZUWJPADUJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S2/c1-8-15-16-12(20-8)14-11(18)5-4-10(17)13-7-9-3-2-6-19-9/h2-3,6H,4-5,7H2,1H3,(H,13,17)(H,14,16,18).
What are the key properties of N'-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(thiophen-2-ylmethyl)butanediamide?
N'-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(thiophen-2-ylmethyl)butanediamide has a molecular weight of 310.40 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(thiophen-2-ylmethyl)butanediamide is sourced from PubChem (CID 939399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).