3-cyclopropyl-5-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole

C13H17N5S2 — CID 75375798

IUPAC3-cyclopropyl-5-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
SMILESc1csc(N2CCCN(c3nc(C4CC4)ns3)CC2)n1
InChIInChI=1S/C13H17N5S2/c1-5-17(12-14-4-9-19-12)7-8-18(6-1)13-15-11(16-20-13)10-2-3-10/h4,9-10H,1-3,5-8H2
InChIKeyACCCIDXDGHMJQY-UHFFFAOYSA-N
MW307.45 g/mol
LogP2.59
Rot. Bonds3

About 3-cyclopropyl-5-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole

3-cyclopropyl-5-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole (PubChem CID 75375798) has the molecular formula C13H17N5S2 and a molecular weight of 307.45 g/mol. Its IUPAC name is 3-cyclopropyl-5-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-cyclopropyl-5-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
PubChem CID75375798
Molecular FormulaC13H17N5S2
Molecular Weight307.45 g/mol
Exact Mass307.09
IUPAC Name3-cyclopropyl-5-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole
SMILESc1csc(N2CCCN(c3nc(C4CC4)ns3)CC2)n1
InChIInChI=1S/C13H17N5S2/c1-5-17(12-14-4-9-19-12)7-8-18(6-1)13-15-11(16-20-13)10-2-3-10/h4,9-10H,1-3,5-8H2
InChIKeyACCCIDXDGHMJQY-UHFFFAOYSA-N
XLogP2.59
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.45
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(2-cyclopropylpyrimidin-4-yl)-1,4-diazepan-1-yl]-1,3-thiazole
CID 133298967
3-cyclopropyl-5-(4-cyclopropylidenepiperidin-1-yl)-1,2,4-thiadiazole
CID 121184324
2-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-N,N-dimethylpyrimidin-4-amine
CID 163345462
1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-N-methylpiperidin-3-amine
CID 65276097
ethane;2-pyrrolidin-1-yl-1,3-thiazole
CID 176952882
3-cyclopropyl-5-[(3R)-3-fluoropiperidin-1-yl]-1,2,4-thiadiazole
CID 129349568
1-[4-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 71860393
3-cyclopropyl-5-(4,4-difluoropiperidin-1-yl)-1,2,4-thiadiazole
CID 121184656
3-cyclopropyl-5-[4-(4,5-dimethyl-1,3-thiazol-2-yl)piperazin-1-yl]-1,2,4-thiadiazole
CID 133391187
1-[1-(3-cyclopropyl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]-N-methylmethanamine
CID 65276256
N-[1-(3-cyclobutyl-1,2,4-thiadiazol-5-yl)piperidin-4-yl]pyrimidin-4-amine
CID 126887407
3-cyclopropyl-5-[4-(5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-1,2,4-thiadiazole
CID 133354316

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-5-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The IUPAC name of 3-cyclopropyl-5-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole (CID 75375798) is 3-cyclopropyl-5-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole.
What is the SMILES notation for 3-cyclopropyl-5-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The canonical SMILES for 3-cyclopropyl-5-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole is c1csc(N2CCCN(c3nc(C4CC4)ns3)CC2)n1.
What is the InChIKey of 3-cyclopropyl-5-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
The InChIKey is ACCCIDXDGHMJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5S2/c1-5-17(12-14-4-9-19-12)7-8-18(6-1)13-15-11(16-20-13)10-2-3-10/h4,9-10H,1-3,5-8H2.
What are the key properties of 3-cyclopropyl-5-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole?
3-cyclopropyl-5-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole has a molecular weight of 307.45 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-5-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]-1,2,4-thiadiazole is sourced from PubChem (CID 75375798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).