N-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-1,3-benzothiazole-2-carboxamide

C19H24N6O3S — CID 162855613

IUPACN-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-1,3-benzothiazole-2-carboxamide
SMILESCN(C)Cc1cn(CC2CC(NC(=O)c3nc4ccccc4s3)C(O)C2O)nn1
InChIInChI=1S/C19H24N6O3S/c1-24(2)9-12-10-25(23-22-12)8-11-7-14(17(27)16(11)26)20-18(28)19-21-13-5-3-4-6-15(13)29-19/h3-6,10-11,14,16-17,26-27H,7-9H2,1-2H3,(H,20,28)
InChIKeyUPIXKFGPHPSDES-UHFFFAOYSA-N
MW416.51 g/mol
LogP0.49
Rot. Bonds6

About N-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-1,3-benzothiazole-2-carboxamide

N-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 162855613) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is N-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-1,3-benzothiazole-2-carboxamide
PubChem CID162855613
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC NameN-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-1,3-benzothiazole-2-carboxamide
SMILESCN(C)Cc1cn(CC2CC(NC(=O)c3nc4ccccc4s3)C(O)C2O)nn1
InChIInChI=1S/C19H24N6O3S/c1-24(2)9-12-10-25(23-22-12)8-11-7-14(17(27)16(11)26)20-18(28)19-21-13-5-3-4-6-15(13)29-19/h3-6,10-11,14,16-17,26-27H,7-9H2,1-2H3,(H,20,28)
InChIKeyUPIXKFGPHPSDES-UHFFFAOYSA-N
XLogP0.49
TPSA116.40 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-1,3-benzothiazole-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-1,3-benzothiazole-2-carboxamide (CID 162855613) is N-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-1,3-benzothiazole-2-carboxamide is CN(C)Cc1cn(CC2CC(NC(=O)c3nc4ccccc4s3)C(O)C2O)nn1.
What is the InChIKey of N-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is UPIXKFGPHPSDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-24(2)9-12-10-25(23-22-12)8-11-7-14(17(27)16(11)26)20-18(28)19-21-13-5-3-4-6-15(13)29-19/h3-6,10-11,14,16-17,26-27H,7-9H2,1-2H3,(H,20,28).
What are the key properties of N-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-1,3-benzothiazole-2-carboxamide?
N-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 416.51 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 162855613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).