N'-cyclohexyl-N'-methyl-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propane-1,3-diamine

C21H34N6S — CID 20926621

IUPACN'-cyclohexyl-N'-methyl-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propane-1,3-diamine
SMILESCN(CCCNCc1cccn1-c1nnc(N2CCCC2)s1)C1CCCCC1
InChIInChI=1S/C21H34N6S/c1-25(18-9-3-2-4-10-18)13-8-12-22-17-19-11-7-16-27(19)21-24-23-20(28-21)26-14-5-6-15-26/h7,11,16,18,22H,2-6,8-10,12-15,17H2,1H3
InChIKeyVYAGXRYGONMGJO-UHFFFAOYSA-N
MW402.61 g/mol
LogP3.67
Rot. Bonds9

About N'-cyclohexyl-N'-methyl-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propane-1,3-diamine

N'-cyclohexyl-N'-methyl-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propane-1,3-diamine (PubChem CID 20926621) has the molecular formula C21H34N6S and a molecular weight of 402.61 g/mol. Its IUPAC name is N'-cyclohexyl-N'-methyl-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-cyclohexyl-N'-methyl-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propane-1,3-diamine
PubChem CID20926621
Molecular FormulaC21H34N6S
Molecular Weight402.61 g/mol
Exact Mass402.26
IUPAC NameN'-cyclohexyl-N'-methyl-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propane-1,3-diamine
SMILESCN(CCCNCc1cccn1-c1nnc(N2CCCC2)s1)C1CCCCC1
InChIInChI=1S/C21H34N6S/c1-25(18-9-3-2-4-10-18)13-8-12-22-17-19-11-7-16-27(19)21-24-23-20(28-21)26-14-5-6-15-26/h7,11,16,18,22H,2-6,8-10,12-15,17H2,1H3
InChIKeyVYAGXRYGONMGJO-UHFFFAOYSA-N
XLogP3.67
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.61
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'-cyclohexyl-N'-methyl-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propane-1,3-diamine?
The IUPAC name of N'-cyclohexyl-N'-methyl-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propane-1,3-diamine (CID 20926621) is N'-cyclohexyl-N'-methyl-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propane-1,3-diamine.
What is the SMILES notation for N'-cyclohexyl-N'-methyl-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propane-1,3-diamine?
The canonical SMILES for N'-cyclohexyl-N'-methyl-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propane-1,3-diamine is CN(CCCNCc1cccn1-c1nnc(N2CCCC2)s1)C1CCCCC1.
What is the InChIKey of N'-cyclohexyl-N'-methyl-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propane-1,3-diamine?
The InChIKey is VYAGXRYGONMGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6S/c1-25(18-9-3-2-4-10-18)13-8-12-22-17-19-11-7-16-27(19)21-24-23-20(28-21)26-14-5-6-15-26/h7,11,16,18,22H,2-6,8-10,12-15,17H2,1H3.
What are the key properties of N'-cyclohexyl-N'-methyl-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propane-1,3-diamine?
N'-cyclohexyl-N'-methyl-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propane-1,3-diamine has a molecular weight of 402.61 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclohexyl-N'-methyl-N-[[1-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)pyrrol-2-yl]methyl]propane-1,3-diamine is sourced from PubChem (CID 20926621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).