N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

C18H17Cl2N7S — CID 51388573

IUPACN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccn([C@@H](C)c2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)n1
InChIInChI=1S/C18H17Cl2N7S/c1-11-6-9-27(24-11)12(2)17-22-23-18(28-17)21-16-7-8-26(25-16)10-13-14(19)4-3-5-15(13)20/h3-9,12H,10H2,1-2H3,(H,21,23,25)/t12-/m0/s1
InChIKeyBQDVWLXUXMICGG-LBPRGKRZSA-N
MW434.36 g/mol
LogP4.95
Rot. Bonds6

About N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine

N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (PubChem CID 51388573) has the molecular formula C18H17Cl2N7S and a molecular weight of 434.36 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
PubChem CID51388573
Molecular FormulaC18H17Cl2N7S
Molecular Weight434.36 g/mol
Exact Mass433.06
IUPAC NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
SMILESCc1ccn([C@@H](C)c2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)n1
InChIInChI=1S/C18H17Cl2N7S/c1-11-6-9-27(24-11)12(2)17-22-23-18(28-17)21-16-7-8-26(25-16)10-13-14(19)4-3-5-15(13)20/h3-9,12H,10H2,1-2H3,(H,21,23,25)/t12-/m0/s1
InChIKeyBQDVWLXUXMICGG-LBPRGKRZSA-N
XLogP4.95
TPSA73.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.36
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine (CID 51388573) is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is Cc1ccn([C@@H](C)c2nnc(Nc3ccn(Cc4c(Cl)cccc4Cl)n3)s2)n1.
What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is BQDVWLXUXMICGG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17Cl2N7S/c1-11-6-9-27(24-11)12(2)17-22-23-18(28-17)21-16-7-8-26(25-16)10-13-14(19)4-3-5-15(13)20/h3-9,12H,10H2,1-2H3,(H,21,23,25)/t12-/m0/s1.
What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine?
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 434.36 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-[(1S)-1-(3-methylpyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 51388573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).