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

C26H36N6OS — CID 20926648

IUPACN-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(2-ethoxyphenyl)methanamine
SMILESCCOc1ccccc1CNCc1cccn1-c1nnc(N2CCN(C3CCCCC3)CC2)s1
InChIInChI=1S/C26H36N6OS/c1-2-33-24-13-7-6-9-21(24)19-27-20-23-12-8-14-32(23)26-29-28-25(34-26)31-17-15-30(16-18-31)22-10-4-3-5-11-22/h6-9,12-14,22,27H,2-5,10-11,15-20H2,1H3
InChIKeyMSZRMHBITGVYAT-UHFFFAOYSA-N
MW480.68 g/mol
LogP4.47
Rot. Bonds9

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

N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(2-ethoxyphenyl)methanamine (PubChem CID 20926648) has the molecular formula C26H36N6OS and a molecular weight of 480.68 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-ethoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(2-ethoxyphenyl)methanamine
PubChem CID20926648
Molecular FormulaC26H36N6OS
Molecular Weight480.68 g/mol
Exact Mass480.27
IUPAC NameN-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(2-ethoxyphenyl)methanamine
SMILESCCOc1ccccc1CNCc1cccn1-c1nnc(N2CCN(C3CCCCC3)CC2)s1
InChIInChI=1S/C26H36N6OS/c1-2-33-24-13-7-6-9-21(24)19-27-20-23-12-8-14-32(23)26-29-28-25(34-26)31-17-15-30(16-18-31)22-10-4-3-5-11-22/h6-9,12-14,22,27H,2-5,10-11,15-20H2,1H3
InChIKeyMSZRMHBITGVYAT-UHFFFAOYSA-N
XLogP4.47
TPSA58.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.68
LogP ≤ 54.47
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-ethoxyphenyl)methanamine?
The IUPAC name of N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(2-ethoxyphenyl)methanamine (CID 20926648) is N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(2-ethoxyphenyl)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-ethoxyphenyl)methanamine?
The canonical SMILES for N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(2-ethoxyphenyl)methanamine is CCOc1ccccc1CNCc1cccn1-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-ethoxyphenyl)methanamine?
The InChIKey is MSZRMHBITGVYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6OS/c1-2-33-24-13-7-6-9-21(24)19-27-20-23-12-8-14-32(23)26-29-28-25(34-26)31-17-15-30(16-18-31)22-10-4-3-5-11-22/h6-9,12-14,22,27H,2-5,10-11,15-20H2,1H3.
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-ethoxyphenyl)methanamine?
N-[[1-[5-(4-cyclohexylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-1-(2-ethoxyphenyl)methanamine has a molecular weight of 480.68 g/mol, XLogP of 4.47, 9 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-ethoxyphenyl)methanamine is sourced from PubChem (CID 20926648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).