N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine

C16H19N5S — CID 139004553

IUPACN-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine
SMILESCCCc1nsc(NCc2cccc(Cn3ccnc3)c2)n1
InChIInChI=1S/C16H19N5S/c1-2-4-15-19-16(22-20-15)18-10-13-5-3-6-14(9-13)11-21-8-7-17-12-21/h3,5-9,12H,2,4,10-11H2,1H3,(H,18,19,20)
InChIKeyPJVXOARMOWFDDB-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.35
Rot. Bonds7

About N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine

N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine (PubChem CID 139004553) has the molecular formula C16H19N5S and a molecular weight of 313.43 g/mol. Its IUPAC name is N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine
PubChem CID139004553
Molecular FormulaC16H19N5S
Molecular Weight313.43 g/mol
Exact Mass313.14
IUPAC NameN-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine
SMILESCCCc1nsc(NCc2cccc(Cn3ccnc3)c2)n1
InChIInChI=1S/C16H19N5S/c1-2-4-15-19-16(22-20-15)18-10-13-5-3-6-14(9-13)11-21-8-7-17-12-21/h3,5-9,12H,2,4,10-11H2,1H3,(H,18,19,20)
InChIKeyPJVXOARMOWFDDB-UHFFFAOYSA-N
XLogP3.35
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-cyclopropyl-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1,2,4-thiadiazol-5-amine
CID 133335553
N-[(3,4-dimethoxyphenyl)methyl]-3-propyl-1,2,4-thiadiazol-5-amine
CID 65270936
3-(imidazol-1-ylmethyl)-N-[(3-methylphenyl)methyl]aniline
CID 43737809
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2,6-di(propan-2-yl)pyrimidin-4-amine
CID 133409051
N-[(3-aminophenyl)methyl]-3-ethyl-1,2,4-thiadiazol-5-amine
CID 65275975
3-(2-methoxyethyl)-N-[(3-methylphenyl)methyl]-1,2,4-thiadiazol-5-amine
CID 133335113
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-2-carboxamide
CID 55636536
3-ethyl-N-(4-imidazol-1-ylbutyl)-1,2,4-thiadiazol-5-amine
CID 65277183
6-bromo-N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]pyridine-2-carboxamide
CID 75395653
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-5-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 146083976
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 87033969
2-amino-N-[3-(imidazol-1-ylmethyl)phenyl]-2-methylbutanamide
CID 79797789

Frequently Asked Questions

What is the IUPAC name of N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine (CID 139004553) is N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine is CCCc1nsc(NCc2cccc(Cn3ccnc3)c2)n1.
What is the InChIKey of N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine?
The InChIKey is PJVXOARMOWFDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S/c1-2-4-15-19-16(22-20-15)18-10-13-5-3-6-14(9-13)11-21-8-7-17-12-21/h3,5-9,12H,2,4,10-11H2,1H3,(H,18,19,20).
What are the key properties of N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine?
N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine has a molecular weight of 313.43 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-propyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 139004553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).