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

C23H26N6OS — CID 20926587

IUPACN-[(5-methylfuran-2-yl)methyl]-1-[1-[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanamine
SMILESCc1ccc(CNCc2cccn2-c2nnc(N3CCN(c4ccccc4)CC3)s2)o1
InChIInChI=1S/C23H26N6OS/c1-18-9-10-21(30-18)17-24-16-20-8-5-11-29(20)23-26-25-22(31-23)28-14-12-27(13-15-28)19-6-3-2-4-7-19/h2-11,24H,12-17H2,1H3
InChIKeyVHORNFMHHHBMST-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.85
Rot. Bonds7

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

N-[(5-methylfuran-2-yl)methyl]-1-[1-[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanamine (PubChem CID 20926587) has the molecular formula C23H26N6OS and a molecular weight of 434.57 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]-1-[1-[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanamine.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]-1-[1-[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanamine
PubChem CID20926587
Molecular FormulaC23H26N6OS
Molecular Weight434.57 g/mol
Exact Mass434.19
IUPAC NameN-[(5-methylfuran-2-yl)methyl]-1-[1-[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanamine
SMILESCc1ccc(CNCc2cccn2-c2nnc(N3CCN(c4ccccc4)CC3)s2)o1
InChIInChI=1S/C23H26N6OS/c1-18-9-10-21(30-18)17-24-16-20-8-5-11-29(20)23-26-25-22(31-23)28-14-12-27(13-15-28)19-6-3-2-4-7-19/h2-11,24H,12-17H2,1H3
InChIKeyVHORNFMHHHBMST-UHFFFAOYSA-N
XLogP3.85
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]-1-[1-[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanamine?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]-1-[1-[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanamine (CID 20926587) is N-[(5-methylfuran-2-yl)methyl]-1-[1-[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanamine.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]-1-[1-[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanamine?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]-1-[1-[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanamine is Cc1ccc(CNCc2cccn2-c2nnc(N3CCN(c4ccccc4)CC3)s2)o1.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]-1-[1-[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanamine?
The InChIKey is VHORNFMHHHBMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6OS/c1-18-9-10-21(30-18)17-24-16-20-8-5-11-29(20)23-26-25-22(31-23)28-14-12-27(13-15-28)19-6-3-2-4-7-19/h2-11,24H,12-17H2,1H3.
What are the key properties of N-[(5-methylfuran-2-yl)methyl]-1-[1-[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanamine?
N-[(5-methylfuran-2-yl)methyl]-1-[1-[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanamine has a molecular weight of 434.57 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylfuran-2-yl)methyl]-1-[1-[5-(4-phenylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methanamine is sourced from PubChem (CID 20926587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).