N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine

C19H31N7OS — CID 20926696

IUPACN-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine
SMILESCN1CCN(c2nnc(-n3cccc3CNCCCN3CCOCC3)s2)CC1
InChIInChI=1S/C19H31N7OS/c1-23-8-10-25(11-9-23)18-21-22-19(28-18)26-7-2-4-17(26)16-20-5-3-6-24-12-14-27-15-13-24/h2,4,7,20H,3,5-6,8-16H2,1H3
InChIKeyYWIXBELWHTWVPX-UHFFFAOYSA-N
MW405.57 g/mol
LogP0.89
Rot. Bonds8

About N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine

N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine (PubChem CID 20926696) has the molecular formula C19H31N7OS and a molecular weight of 405.57 g/mol. Its IUPAC name is N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine
PubChem CID20926696
Molecular FormulaC19H31N7OS
Molecular Weight405.57 g/mol
Exact Mass405.23
IUPAC NameN-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine
SMILESCN1CCN(c2nnc(-n3cccc3CNCCCN3CCOCC3)s2)CC1
InChIInChI=1S/C19H31N7OS/c1-23-8-10-25(11-9-23)18-21-22-19(28-18)26-7-2-4-17(26)16-20-5-3-6-24-12-14-27-15-13-24/h2,4,7,20H,3,5-6,8-16H2,1H3
InChIKeyYWIXBELWHTWVPX-UHFFFAOYSA-N
XLogP0.89
TPSA61.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine?
The IUPAC name of N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine (CID 20926696) is N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine.
What is the SMILES notation for N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine?
The canonical SMILES for N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine is CN1CCN(c2nnc(-n3cccc3CNCCCN3CCOCC3)s2)CC1.
What is the InChIKey of N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine?
The InChIKey is YWIXBELWHTWVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7OS/c1-23-8-10-25(11-9-23)18-21-22-19(28-18)26-7-2-4-17(26)16-20-5-3-6-24-12-14-27-15-13-24/h2,4,7,20H,3,5-6,8-16H2,1H3.
What are the key properties of N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine?
N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine has a molecular weight of 405.57 g/mol, XLogP of 0.89, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[5-(4-methylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrol-2-yl]methyl]-3-morpholin-4-ylpropan-1-amine is sourced from PubChem (CID 20926696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).