N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide

C15H16N4OS — CID 943136

IUPACN-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(Cc2c[nH]c3ccccc23)s1
InChIInChI=1S/C15H16N4OS/c1-9(2)14(20)17-15-19-18-13(21-15)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,16H,7H2,1-2H3,(H,17,19,20)
InChIKeyPMMLHUMBVRGZHH-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.20
Rot. Bonds4

About N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide

N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (PubChem CID 943136) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
PubChem CID943136
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC NameN-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(Cc2c[nH]c3ccccc23)s1
InChIInChI=1S/C15H16N4OS/c1-9(2)14(20)17-15-19-18-13(21-15)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,16H,7H2,1-2H3,(H,17,19,20)
InChIKeyPMMLHUMBVRGZHH-UHFFFAOYSA-N
XLogP3.20
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-(1H-Indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl)acetamide
CID 685263
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(1H-indol-3-yl)acetamide
CID 2117341
3-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-methyl-1,2,4-triazin-5-ol
CID 135412087
2-{[5-(benzylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl}-N'-[(E)-1H-indol-3-ylmethylidene]acetohydrazide
CID 135460510
5-[3-(2,6-difluorophenyl)-1H-indol-5-yl]-1,3,4-thiadiazol-2-amine
CID 68328695
5-[3-[6-(propan-2-ylamino)-2-pyridinyl]-1H-indol-5-yl]-1,3,4-thiadiazol-2-amine
CID 68356838
N-methyl-5-(3-quinolin-3-yl-1H-indol-5-yl)-1,3,4-thiadiazol-2-amine
CID 68356863
2-(1H-indol-3-yl)-N-[5-[4-[5-[[2-(1H-indol-3-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90165468
(2E)-2-[(2E)-(1H-indol-3-ylmethylidene)hydrazinylidene]-1,3-thiazolidin-4-one
CID 135628907
N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 778154
4-tert-Butyl-N-[5-(1H-indol-3-ylmethyl)-[1,3,4]thiadiazol-2-yl]-benzamide
CID 1401180
2-(1H-indol-3-yl)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 2109154

Frequently Asked Questions

What is the IUPAC name of N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The IUPAC name of N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (CID 943136) is N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is CC(C)C(=O)Nc1nnc(Cc2c[nH]c3ccccc23)s1.
What is the InChIKey of N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
The InChIKey is PMMLHUMBVRGZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-9(2)14(20)17-15-19-18-13(21-15)7-10-8-16-12-6-4-3-5-11(10)12/h3-6,8-9,16H,7H2,1-2H3,(H,17,19,20).
What are the key properties of N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide?
N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide has a molecular weight of 300.39 g/mol, XLogP of 3.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is sourced from PubChem (CID 943136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).