1-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]ethanamine

C16H20ClN5S — CID 146138831

IUPAC1-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]ethanamine
SMILESCC(C)c1nsc(CN(C)C(C)c2nc3ccc(Cl)cc3[nH]2)n1
InChIInChI=1S/C16H20ClN5S/c1-9(2)15-20-14(23-21-15)8-22(4)10(3)16-18-12-6-5-11(17)7-13(12)19-16/h5-7,9-10H,8H2,1-4H3,(H,18,19)
InChIKeyYRXUBMUASWNNQT-UHFFFAOYSA-N
MW349.89 g/mol
LogP4.38
Rot. Bonds5

About 1-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]ethanamine

1-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]ethanamine (PubChem CID 146138831) has the molecular formula C16H20ClN5S and a molecular weight of 349.89 g/mol. Its IUPAC name is 1-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]ethanamine
PubChem CID146138831
Molecular FormulaC16H20ClN5S
Molecular Weight349.89 g/mol
Exact Mass349.11
IUPAC Name1-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]ethanamine
SMILESCC(C)c1nsc(CN(C)C(C)c2nc3ccc(Cl)cc3[nH]2)n1
InChIInChI=1S/C16H20ClN5S/c1-9(2)15-20-14(23-21-15)8-22(4)10(3)16-18-12-6-5-11(17)7-13(12)19-16/h5-7,9-10H,8H2,1-4H3,(H,18,19)
InChIKeyYRXUBMUASWNNQT-UHFFFAOYSA-N
XLogP4.38
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.89
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]ethanamine?
The IUPAC name of 1-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]ethanamine (CID 146138831) is 1-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]ethanamine.
What is the SMILES notation for 1-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]ethanamine?
The canonical SMILES for 1-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]ethanamine is CC(C)c1nsc(CN(C)C(C)c2nc3ccc(Cl)cc3[nH]2)n1.
What is the InChIKey of 1-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]ethanamine?
The InChIKey is YRXUBMUASWNNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5S/c1-9(2)15-20-14(23-21-15)8-22(4)10(3)16-18-12-6-5-11(17)7-13(12)19-16/h5-7,9-10H,8H2,1-4H3,(H,18,19).
What are the key properties of 1-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]ethanamine?
1-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]ethanamine has a molecular weight of 349.89 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 146138831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).