N-(1,3-benzothiazol-2-yl)-2-[3-(triazol-1-yl)pyrrolidin-1-yl]propanamide

C16H18N6OS — CID 126824242

IUPACN-(1,3-benzothiazol-2-yl)-2-[3-(triazol-1-yl)pyrrolidin-1-yl]propanamide
SMILESCC(C(=O)Nc1nc2ccccc2s1)N1CCC(n2ccnn2)C1
InChIInChI=1S/C16H18N6OS/c1-11(21-8-6-12(10-21)22-9-7-17-20-22)15(23)19-16-18-13-4-2-3-5-14(13)24-16/h2-5,7,9,11-12H,6,8,10H2,1H3,(H,18,19,23)
InChIKeyJIXLJHXKAHRHCW-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.16
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-2-[3-(triazol-1-yl)pyrrolidin-1-yl]propanamide

N-(1,3-benzothiazol-2-yl)-2-[3-(triazol-1-yl)pyrrolidin-1-yl]propanamide (PubChem CID 126824242) has the molecular formula C16H18N6OS and a molecular weight of 342.43 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-[3-(triazol-1-yl)pyrrolidin-1-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-[3-(triazol-1-yl)pyrrolidin-1-yl]propanamide
PubChem CID126824242
Molecular FormulaC16H18N6OS
Molecular Weight342.43 g/mol
Exact Mass342.13
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-[3-(triazol-1-yl)pyrrolidin-1-yl]propanamide
SMILESCC(C(=O)Nc1nc2ccccc2s1)N1CCC(n2ccnn2)C1
InChIInChI=1S/C16H18N6OS/c1-11(21-8-6-12(10-21)22-9-7-17-20-22)15(23)19-16-18-13-4-2-3-5-14(13)24-16/h2-5,7,9,11-12H,6,8,10H2,1H3,(H,18,19,23)
InChIKeyJIXLJHXKAHRHCW-UHFFFAOYSA-N
XLogP2.16
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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1-benzothiophen-2-yl-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]methanone
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[3-(triazol-1-yl)pyrrolidin-1-yl]propanamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-[3-(triazol-1-yl)pyrrolidin-1-yl]propanamide (CID 126824242) is N-(1,3-benzothiazol-2-yl)-2-[3-(triazol-1-yl)pyrrolidin-1-yl]propanamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-[3-(triazol-1-yl)pyrrolidin-1-yl]propanamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-[3-(triazol-1-yl)pyrrolidin-1-yl]propanamide is CC(C(=O)Nc1nc2ccccc2s1)N1CCC(n2ccnn2)C1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-[3-(triazol-1-yl)pyrrolidin-1-yl]propanamide?
The InChIKey is JIXLJHXKAHRHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS/c1-11(21-8-6-12(10-21)22-9-7-17-20-22)15(23)19-16-18-13-4-2-3-5-14(13)24-16/h2-5,7,9,11-12H,6,8,10H2,1H3,(H,18,19,23).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-[3-(triazol-1-yl)pyrrolidin-1-yl]propanamide?
N-(1,3-benzothiazol-2-yl)-2-[3-(triazol-1-yl)pyrrolidin-1-yl]propanamide has a molecular weight of 342.43 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-[3-(triazol-1-yl)pyrrolidin-1-yl]propanamide is sourced from PubChem (CID 126824242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).