N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]propan-2-amine

C13H16ClN3S — CID 43408641

IUPACN-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]propan-2-amine
SMILESCC(C)N(Cc1ccccc1)Cc1nnsc1Cl
InChIInChI=1S/C13H16ClN3S/c1-10(2)17(8-11-6-4-3-5-7-11)9-12-13(14)18-16-15-12/h3-7,10H,8-9H2,1-2H3
InChIKeyBFGMOLQORGKJEP-UHFFFAOYSA-N
MW281.81 g/mol
LogP3.60
Rot. Bonds5

About N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]propan-2-amine

N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]propan-2-amine (PubChem CID 43408641) has the molecular formula C13H16ClN3S and a molecular weight of 281.81 g/mol. Its IUPAC name is N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]propan-2-amine
PubChem CID43408641
Molecular FormulaC13H16ClN3S
Molecular Weight281.81 g/mol
Exact Mass281.08
IUPAC NameN-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]propan-2-amine
SMILESCC(C)N(Cc1ccccc1)Cc1nnsc1Cl
InChIInChI=1S/C13H16ClN3S/c1-10(2)17(8-11-6-4-3-5-7-11)9-12-13(14)18-16-15-12/h3-7,10H,8-9H2,1-2H3
InChIKeyBFGMOLQORGKJEP-UHFFFAOYSA-N
XLogP3.60
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chlorophenyl)-N-[(5-chlorothiadiazol-4-yl)methyl]-N-methylmethanamine
CID 47013665
4-[[(5-Chlorothiadiazol-4-yl)methyl-propylamino]methyl]benzonitrile
CID 47039000
4-[1-[(5-Chlorothiadiazol-4-yl)methyl-ethylamino]ethyl]benzonitrile
CID 51091044
4-[[(5-Chlorothiadiazol-4-yl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 51098705
N-[(3-chlorophenyl)methyl]-N-[(5-chlorothiadiazol-4-yl)methyl]propan-2-amine
CID 52274516
4-[(4-Benzylpiperazin-1-yl)methyl]-5-chlorothiadiazole
CID 43407815
5-Chloro-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]thiadiazole
CID 51075593
N-[(5-chlorothiadiazol-4-yl)methyl]-2,2,2-trifluoro-N-methyl-1-phenylethanamine
CID 53601427
(1S)-N,N-dimethyl-1-[4-[[methyl-[(4-methylthiadiazol-5-yl)methyl]amino]methyl]phenyl]ethanamine
CID 100024156
4-[[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-5-chlorothiadiazole
CID 39975556
N-[(5-chlorothiadiazol-4-yl)methyl]-1-(3-fluorophenyl)-N-methylmethanamine
CID 43408737
N-[(5-chlorothiadiazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]cyclopropanamine
CID 45799075

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]propan-2-amine?
The IUPAC name of N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]propan-2-amine (CID 43408641) is N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]propan-2-amine.
What is the SMILES notation for N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]propan-2-amine?
The canonical SMILES for N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]propan-2-amine is CC(C)N(Cc1ccccc1)Cc1nnsc1Cl.
What is the InChIKey of N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]propan-2-amine?
The InChIKey is BFGMOLQORGKJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3S/c1-10(2)17(8-11-6-4-3-5-7-11)9-12-13(14)18-16-15-12/h3-7,10H,8-9H2,1-2H3.
What are the key properties of N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]propan-2-amine?
N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]propan-2-amine has a molecular weight of 281.81 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(5-chlorothiadiazol-4-yl)methyl]propan-2-amine is sourced from PubChem (CID 43408641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).