N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine

C18H21ClN6S — CID 58397890

IUPACN-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine
SMILESCc1nsc(N2CCC(Nc3ccn(Cc4cccc(Cl)c4)n3)CC2)n1
InChIInChI=1S/C18H21ClN6S/c1-13-20-18(26-23-13)24-8-5-16(6-9-24)21-17-7-10-25(22-17)12-14-3-2-4-15(19)11-14/h2-4,7,10-11,16H,5-6,8-9,12H2,1H3,(H,21,22)
InChIKeyLZFDSNINTGNBFU-UHFFFAOYSA-N
MW388.93 g/mol
LogP3.83
Rot. Bonds5

About N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine

N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine (PubChem CID 58397890) has the molecular formula C18H21ClN6S and a molecular weight of 388.93 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine.

Molecular Properties

Compound NameN-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine
PubChem CID58397890
Molecular FormulaC18H21ClN6S
Molecular Weight388.93 g/mol
Exact Mass388.12
IUPAC NameN-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine
SMILESCc1nsc(N2CCC(Nc3ccn(Cc4cccc(Cl)c4)n3)CC2)n1
InChIInChI=1S/C18H21ClN6S/c1-13-20-18(26-23-13)24-8-5-16(6-9-24)21-17-7-10-25(22-17)12-14-3-2-4-15(19)11-14/h2-4,7,10-11,16H,5-6,8-9,12H2,1H3,(H,21,22)
InChIKeyLZFDSNINTGNBFU-UHFFFAOYSA-N
XLogP3.83
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.93
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine?
The IUPAC name of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine (CID 58397890) is N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine.
What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine?
The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine is Cc1nsc(N2CCC(Nc3ccn(Cc4cccc(Cl)c4)n3)CC2)n1.
What is the InChIKey of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine?
The InChIKey is LZFDSNINTGNBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6S/c1-13-20-18(26-23-13)24-8-5-16(6-9-24)21-17-7-10-25(22-17)12-14-3-2-4-15(19)11-14/h2-4,7,10-11,16H,5-6,8-9,12H2,1H3,(H,21,22).
What are the key properties of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine?
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine has a molecular weight of 388.93 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-4-amine is sourced from PubChem (CID 58397890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).