2-[methyl-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]amino]-1-pyrrolidin-1-ylethanone

C13H23N5OS — CID 80606899

IUPAC2-[methyl-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]amino]-1-pyrrolidin-1-ylethanone
SMILESCCCNc1nnc(CN(C)CC(=O)N2CCCC2)s1
InChIInChI=1S/C13H23N5OS/c1-3-6-14-13-16-15-11(20-13)9-17(2)10-12(19)18-7-4-5-8-18/h3-10H2,1-2H3,(H,14,16)
InChIKeyXNEMHTUHIIQIDR-UHFFFAOYSA-N
MW297.43 g/mol
LogP1.41
Rot. Bonds7

About 2-[methyl-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]amino]-1-pyrrolidin-1-ylethanone

2-[methyl-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]amino]-1-pyrrolidin-1-ylethanone (PubChem CID 80606899) has the molecular formula C13H23N5OS and a molecular weight of 297.43 g/mol. Its IUPAC name is 2-[methyl-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]amino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[methyl-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]amino]-1-pyrrolidin-1-ylethanone
PubChem CID80606899
Molecular FormulaC13H23N5OS
Molecular Weight297.43 g/mol
Exact Mass297.16
IUPAC Name2-[methyl-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]amino]-1-pyrrolidin-1-ylethanone
SMILESCCCNc1nnc(CN(C)CC(=O)N2CCCC2)s1
InChIInChI=1S/C13H23N5OS/c1-3-6-14-13-16-15-11(20-13)9-17(2)10-12(19)18-7-4-5-8-18/h3-10H2,1-2H3,(H,14,16)
InChIKeyXNEMHTUHIIQIDR-UHFFFAOYSA-N
XLogP1.41
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.43
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[methyl-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]amino]propan-2-ol
CID 80606320
5-[[methyl(3,3,3-trifluoropropyl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80608157
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]methyl-methylamino]-N-methylacetamide
CID 80606572
5-[[bis(cyclopropylmethyl)amino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80608516
2-[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]-1-piperidin-1-ylethanone
CID 58826563
5-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80606208
methyl 1-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]pyrrolidine-3-carboxylate
CID 80608083
methyl 2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methylsulfanyl]acetate
CID 80613950
5-[[(3-fluorophenyl)methyl-methylamino]methyl]-N-propyl-1,3,4-thiadiazol-2-amine
CID 80607718
4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]-1,3-thiazole-2-carboxylic acid
CID 61442086
2-[methyl-[5-(propylaminomethyl)-1,3,4-oxadiazol-2-yl]amino]-1-pyrrolidin-1-ylethanone
CID 106970217
2-[methyl-[6-(propylamino)pyrimidin-4-yl]amino]-1-pyrrolidin-1-ylethanone
CID 80799613

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]amino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[methyl-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]amino]-1-pyrrolidin-1-ylethanone (CID 80606899) is 2-[methyl-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]amino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[methyl-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]amino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[methyl-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]amino]-1-pyrrolidin-1-ylethanone is CCCNc1nnc(CN(C)CC(=O)N2CCCC2)s1.
What is the InChIKey of 2-[methyl-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]amino]-1-pyrrolidin-1-ylethanone?
The InChIKey is XNEMHTUHIIQIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5OS/c1-3-6-14-13-16-15-11(20-13)9-17(2)10-12(19)18-7-4-5-8-18/h3-10H2,1-2H3,(H,14,16).
What are the key properties of 2-[methyl-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]amino]-1-pyrrolidin-1-ylethanone?
2-[methyl-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]amino]-1-pyrrolidin-1-ylethanone has a molecular weight of 297.43 g/mol, XLogP of 1.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]methyl]amino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 80606899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).