N-[(5-chlorothiadiazol-4-yl)methyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(oxolan-2-yl)methanamine

C13H17ClN4OS2 — CID 75374987

IUPACN-[(5-chlorothiadiazol-4-yl)methyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCc1csc(CN(Cc2nnsc2Cl)CC2CCCO2)n1
InChIInChI=1S/C13H17ClN4OS2/c1-9-8-20-12(15-9)7-18(5-10-3-2-4-19-10)6-11-13(14)21-17-16-11/h8,10H,2-7H2,1H3
InChIKeyRIRVMNMOPKFENI-UHFFFAOYSA-N
MW344.89 g/mol
LogP3.14
Rot. Bonds6

About N-[(5-chlorothiadiazol-4-yl)methyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(oxolan-2-yl)methanamine

N-[(5-chlorothiadiazol-4-yl)methyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(oxolan-2-yl)methanamine (PubChem CID 75374987) has the molecular formula C13H17ClN4OS2 and a molecular weight of 344.89 g/mol. Its IUPAC name is N-[(5-chlorothiadiazol-4-yl)methyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(oxolan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(5-chlorothiadiazol-4-yl)methyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(oxolan-2-yl)methanamine
PubChem CID75374987
Molecular FormulaC13H17ClN4OS2
Molecular Weight344.89 g/mol
Exact Mass344.05
IUPAC NameN-[(5-chlorothiadiazol-4-yl)methyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(oxolan-2-yl)methanamine
SMILESCc1csc(CN(Cc2nnsc2Cl)CC2CCCO2)n1
InChIInChI=1S/C13H17ClN4OS2/c1-9-8-20-12(15-9)7-18(5-10-3-2-4-19-10)6-11-13(14)21-17-16-11/h8,10H,2-7H2,1H3
InChIKeyRIRVMNMOPKFENI-UHFFFAOYSA-N
XLogP3.14
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.89
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiadiazol-4-yl)methyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(oxolan-2-yl)methanamine?
The IUPAC name of N-[(5-chlorothiadiazol-4-yl)methyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(oxolan-2-yl)methanamine (CID 75374987) is N-[(5-chlorothiadiazol-4-yl)methyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(oxolan-2-yl)methanamine.
What is the SMILES notation for N-[(5-chlorothiadiazol-4-yl)methyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(oxolan-2-yl)methanamine?
The canonical SMILES for N-[(5-chlorothiadiazol-4-yl)methyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(oxolan-2-yl)methanamine is Cc1csc(CN(Cc2nnsc2Cl)CC2CCCO2)n1.
What is the InChIKey of N-[(5-chlorothiadiazol-4-yl)methyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(oxolan-2-yl)methanamine?
The InChIKey is RIRVMNMOPKFENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4OS2/c1-9-8-20-12(15-9)7-18(5-10-3-2-4-19-10)6-11-13(14)21-17-16-11/h8,10H,2-7H2,1H3.
What are the key properties of N-[(5-chlorothiadiazol-4-yl)methyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(oxolan-2-yl)methanamine?
N-[(5-chlorothiadiazol-4-yl)methyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(oxolan-2-yl)methanamine has a molecular weight of 344.89 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiadiazol-4-yl)methyl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-1-(oxolan-2-yl)methanamine is sourced from PubChem (CID 75374987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).