3-(benzimidazol-1-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]propan-1-amine

C14H15ClN4S — CID 104878480

IUPAC3-(benzimidazol-1-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]propan-1-amine
SMILESClc1cnc(CNCCCn2cnc3ccccc32)s1
InChIInChI=1S/C14H15ClN4S/c15-13-8-17-14(20-13)9-16-6-3-7-19-10-18-11-4-1-2-5-12(11)19/h1-2,4-5,8,10,16H,3,6-7,9H2
InChIKeyAVPNATOPNNBWDX-UHFFFAOYSA-N
MW306.82 g/mol
LogP3.33
Rot. Bonds6

About 3-(benzimidazol-1-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]propan-1-amine

3-(benzimidazol-1-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]propan-1-amine (PubChem CID 104878480) has the molecular formula C14H15ClN4S and a molecular weight of 306.82 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]propan-1-amine
PubChem CID104878480
Molecular FormulaC14H15ClN4S
Molecular Weight306.82 g/mol
Exact Mass306.07
IUPAC Name3-(benzimidazol-1-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]propan-1-amine
SMILESClc1cnc(CNCCCn2cnc3ccccc32)s1
InChIInChI=1S/C14H15ClN4S/c15-13-8-17-14(20-13)9-16-6-3-7-19-10-18-11-4-1-2-5-12(11)19/h1-2,4-5,8,10,16H,3,6-7,9H2
InChIKeyAVPNATOPNNBWDX-UHFFFAOYSA-N
XLogP3.33
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.82
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(benzimidazol-1-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]propan-1-amine?
The IUPAC name of 3-(benzimidazol-1-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]propan-1-amine (CID 104878480) is 3-(benzimidazol-1-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-(benzimidazol-1-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]propan-1-amine?
The canonical SMILES for 3-(benzimidazol-1-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]propan-1-amine is Clc1cnc(CNCCCn2cnc3ccccc32)s1.
What is the InChIKey of 3-(benzimidazol-1-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]propan-1-amine?
The InChIKey is AVPNATOPNNBWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4S/c15-13-8-17-14(20-13)9-16-6-3-7-19-10-18-11-4-1-2-5-12(11)19/h1-2,4-5,8,10,16H,3,6-7,9H2.
What are the key properties of 3-(benzimidazol-1-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]propan-1-amine?
3-(benzimidazol-1-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]propan-1-amine has a molecular weight of 306.82 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 104878480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).