N-(3-hydroxypropyl)-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

C17H21N3O2S — CID 138381472

IUPACN-(3-hydroxypropyl)-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
SMILESCN(CCCO)C(=O)C1CCc2sc(-c3ccncc3)nc2C1
InChIInChI=1S/C17H21N3O2S/c1-20(9-2-10-21)17(22)13-3-4-15-14(11-13)19-16(23-15)12-5-7-18-8-6-12/h5-8,13,21H,2-4,9-11H2,1H3
InChIKeyLVHABFTWNAHGBO-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.15
Rot. Bonds5

About N-(3-hydroxypropyl)-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

N-(3-hydroxypropyl)-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide (PubChem CID 138381472) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-(3-hydroxypropyl)-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxypropyl)-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
PubChem CID138381472
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC NameN-(3-hydroxypropyl)-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
SMILESCN(CCCO)C(=O)C1CCc2sc(-c3ccncc3)nc2C1
InChIInChI=1S/C17H21N3O2S/c1-20(9-2-10-21)17(22)13-3-4-15-14(11-13)19-16(23-15)12-5-7-18-8-6-12/h5-8,13,21H,2-4,9-11H2,1H3
InChIKeyLVHABFTWNAHGBO-UHFFFAOYSA-N
XLogP2.15
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxypropyl)-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide?
The IUPAC name of N-(3-hydroxypropyl)-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide (CID 138381472) is N-(3-hydroxypropyl)-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for N-(3-hydroxypropyl)-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for N-(3-hydroxypropyl)-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide is CN(CCCO)C(=O)C1CCc2sc(-c3ccncc3)nc2C1.
What is the InChIKey of N-(3-hydroxypropyl)-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide?
The InChIKey is LVHABFTWNAHGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-20(9-2-10-21)17(22)13-3-4-15-14(11-13)19-16(23-15)12-5-7-18-8-6-12/h5-8,13,21H,2-4,9-11H2,1H3.
What are the key properties of N-(3-hydroxypropyl)-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide?
N-(3-hydroxypropyl)-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxypropyl)-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 138381472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).