N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide

C15H15N5OS2 — CID 86264497

IUPACN-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(NCC1CCCN1c1nccs1)c1ccc2nsnc2c1
InChIInChI=1S/C15H15N5OS2/c21-14(10-3-4-12-13(8-10)19-23-18-12)17-9-11-2-1-6-20(11)15-16-5-7-22-15/h3-5,7-8,11H,1-2,6,9H2,(H,17,21)
InChIKeySZSHDOMMUNTSNS-UHFFFAOYSA-N
MW345.45 g/mol
LogP2.55
Rot. Bonds4

About N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide

N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 86264497) has the molecular formula C15H15N5OS2 and a molecular weight of 345.45 g/mol. Its IUPAC name is N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID86264497
Molecular FormulaC15H15N5OS2
Molecular Weight345.45 g/mol
Exact Mass345.07
IUPAC NameN-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(NCC1CCCN1c1nccs1)c1ccc2nsnc2c1
InChIInChI=1S/C15H15N5OS2/c21-14(10-3-4-12-13(8-10)19-23-18-12)17-9-11-2-1-6-20(11)15-16-5-7-22-15/h3-5,7-8,11H,1-2,6,9H2,(H,17,21)
InChIKeySZSHDOMMUNTSNS-UHFFFAOYSA-N
XLogP2.55
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide (CID 86264497) is N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide is O=C(NCC1CCCN1c1nccs1)c1ccc2nsnc2c1.
What is the InChIKey of N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is SZSHDOMMUNTSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5OS2/c21-14(10-3-4-12-13(8-10)19-23-18-12)17-9-11-2-1-6-20(11)15-16-5-7-22-15/h3-5,7-8,11H,1-2,6,9H2,(H,17,21).
What are the key properties of N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide?
N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 345.45 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-thiazol-2-yl)pyrrolidin-2-yl]methyl]-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 86264497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).