N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(2-methoxyphenyl)methanamine

C25H34N6OS — CID 20926636

IUPACN-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(2-methoxyphenyl)methanamine
SMILESCOc1ccccc1CNCc1cccn1-c1nnc(N2CCN(C3CCCCC3)CC2)s1
InChIInChI=1S/C25H34N6OS/c1-32-23-12-6-5-8-20(23)18-26-19-22-11-7-13-31(22)25-28-27-24(33-25)30-16-14-29(15-17-30)21-9-3-2-4-10-21/h5-8,11-13,21,26H,2-4,9-10,14-19H2,1H3
InChIKeyVKJAPVKURRKNJN-UHFFFAOYSA-N
MW466.66 g/mol
LogP4.08
Rot. Bonds8

About N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(2-methoxyphenyl)methanamine

N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(2-methoxyphenyl)methanamine (PubChem CID 20926636) has the molecular formula C25H34N6OS and a molecular weight of 466.66 g/mol. Its IUPAC name is N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(2-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(2-methoxyphenyl)methanamine
PubChem CID20926636
Molecular FormulaC25H34N6OS
Molecular Weight466.66 g/mol
Exact Mass466.25
IUPAC NameN-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(2-methoxyphenyl)methanamine
SMILESCOc1ccccc1CNCc1cccn1-c1nnc(N2CCN(C3CCCCC3)CC2)s1
InChIInChI=1S/C25H34N6OS/c1-32-23-12-6-5-8-20(23)18-26-19-22-11-7-13-31(22)25-28-27-24(33-25)30-16-14-29(15-17-30)21-9-3-2-4-10-21/h5-8,11-13,21,26H,2-4,9-10,14-19H2,1H3
InChIKeyVKJAPVKURRKNJN-UHFFFAOYSA-N
XLogP4.08
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.66
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(2-methoxyphenyl)methanamine?
The IUPAC name of N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(2-methoxyphenyl)methanamine (CID 20926636) is N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(2-methoxyphenyl)methanamine.
What is the SMILES notation for N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(2-methoxyphenyl)methanamine?
The canonical SMILES for N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(2-methoxyphenyl)methanamine is COc1ccccc1CNCc1cccn1-c1nnc(N2CCN(C3CCCCC3)CC2)s1.
What is the InChIKey of N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(2-methoxyphenyl)methanamine?
The InChIKey is VKJAPVKURRKNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6OS/c1-32-23-12-6-5-8-20(23)18-26-19-22-11-7-13-31(22)25-28-27-24(33-25)30-16-14-29(15-17-30)21-9-3-2-4-10-21/h5-8,11-13,21,26H,2-4,9-10,14-19H2,1H3.
What are the key properties of N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(2-methoxyphenyl)methanamine?
N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(2-methoxyphenyl)methanamine has a molecular weight of 466.66 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(2-methoxyphenyl)methanamine is sourced from PubChem (CID 20926636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).