2-methyl-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3,4-thiadiazole

C13H18N6S — CID 118773241

IUPAC2-methyl-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3,4-thiadiazole
SMILESCc1nnc(CN2CCCN(c3ncccn3)CC2)s1
InChIInChI=1S/C13H18N6S/c1-11-16-17-12(20-11)10-18-6-3-7-19(9-8-18)13-14-4-2-5-15-13/h2,4-5H,3,6-10H2,1H3
InChIKeyPKBHMVXAMZBXKS-UHFFFAOYSA-N
MW290.40 g/mol
LogP1.35
Rot. Bonds3

About 2-methyl-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3,4-thiadiazole

2-methyl-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3,4-thiadiazole (PubChem CID 118773241) has the molecular formula C13H18N6S and a molecular weight of 290.40 g/mol. Its IUPAC name is 2-methyl-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-methyl-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3,4-thiadiazole
PubChem CID118773241
Molecular FormulaC13H18N6S
Molecular Weight290.40 g/mol
Exact Mass290.13
IUPAC Name2-methyl-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3,4-thiadiazole
SMILESCc1nnc(CN2CCCN(c3ncccn3)CC2)s1
InChIInChI=1S/C13H18N6S/c1-11-16-17-12(20-11)10-18-6-3-7-19(9-8-18)13-14-4-2-5-15-13/h2,4-5H,3,6-10H2,1H3
InChIKeyPKBHMVXAMZBXKS-UHFFFAOYSA-N
XLogP1.35
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-methyl-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3,4-thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(6-methyl-2-pyridinyl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
CID 95811450
2-methyl-5-[(4-pyrrolidin-1-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-thiadiazole
CID 118789054
2-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]piperazin-1-yl]benzonitrile
CID 118795744
2-[(4-ethylazepan-1-yl)methyl]-5-methyl-1,3,4-thiadiazole
CID 131928480
2-methyl-4-[2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole
CID 91828569
[4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110387114
2-[4-(2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidine
CID 102273193
1-[(5-propylfuran-2-yl)methyl]-4-pyrimidin-2-yl-1,4-diazepane
CID 77079403
2-methyl-5-[(4-methylsulfonylpiperazin-1-yl)methyl]-1,3,4-thiadiazole
CID 118766890
[5-methyl-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]thiophen-2-yl]methanamine
CID 80719354
5-(2-methylpropyl)-3-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,2-oxazole
CID 29182505
1-methyl-4-pyrimidin-2-yl-1,4-diazepane;dihydrochloride
CID 122160375

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3,4-thiadiazole?
The IUPAC name of 2-methyl-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3,4-thiadiazole (CID 118773241) is 2-methyl-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-methyl-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-methyl-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3,4-thiadiazole is Cc1nnc(CN2CCCN(c3ncccn3)CC2)s1.
What is the InChIKey of 2-methyl-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3,4-thiadiazole?
The InChIKey is PKBHMVXAMZBXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6S/c1-11-16-17-12(20-11)10-18-6-3-7-19(9-8-18)13-14-4-2-5-15-13/h2,4-5H,3,6-10H2,1H3.
What are the key properties of 2-methyl-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3,4-thiadiazole?
2-methyl-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3,4-thiadiazole has a molecular weight of 290.40 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[(4-pyrimidin-2-yl-1,4-diazepan-1-yl)methyl]-1,3,4-thiadiazole is sourced from PubChem (CID 118773241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).