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

C18H21N3O2S — CID 113203402

IUPACN-(oxolan-2-ylmethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCC1CCCO1)C1CCc2nc(-c3ccncc3)sc2C1
InChIInChI=1S/C18H21N3O2S/c22-17(20-11-14-2-1-9-23-14)13-3-4-15-16(10-13)24-18(21-15)12-5-7-19-8-6-12/h5-8,13-14H,1-4,9-11H2,(H,20,22)
InChIKeyKGUSSPAVQKHAHP-UHFFFAOYSA-N
MW343.45 g/mol
LogP2.61
Rot. Bonds4

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

N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (PubChem CID 113203402) has the molecular formula C18H21N3O2S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-(oxolan-2-ylmethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
PubChem CID113203402
Molecular FormulaC18H21N3O2S
Molecular Weight343.45 g/mol
Exact Mass343.14
IUPAC NameN-(oxolan-2-ylmethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCC1CCCO1)C1CCc2nc(-c3ccncc3)sc2C1
InChIInChI=1S/C18H21N3O2S/c22-17(20-11-14-2-1-9-23-14)13-3-4-15-16(10-13)24-18(21-15)12-5-7-19-8-6-12/h5-8,13-14H,1-4,9-11H2,(H,20,22)
InChIKeyKGUSSPAVQKHAHP-UHFFFAOYSA-N
XLogP2.61
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(dimethylamino)ethyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203403
2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxylic acid
CID 82132812
N-(3-chloro-2-methylphenyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203482
2-pyridin-4-yl-N-(pyridin-2-ylmethyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138379319
(5S)-2-methyl-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-3H-benzimidazole-5-carboxamide
CID 100663312
N-(3-methylbutyl)-2-phenyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203048
N-[(4-methylphenyl)methyl]-2-pyridin-3-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113203277
N-(oxolan-2-ylmethyl)-2-[4-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]acetamide
CID 110300179
N-[(5,6-dimethyl-3-pyridinyl)methyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138378744
N-[(1-methylimidazol-2-yl)methyl]-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
CID 138382033
N-[[(2R)-oxolan-2-yl]methyl]-N'-pyridin-4-yloxamide
CID 41453086
N-[[(2S)-oxolan-2-yl]methyl]-4-[(4-pyridin-4-ylphenyl)methyl]oxane-4-carboxamide
CID 124951201

Frequently Asked Questions

What is the IUPAC name of N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide (CID 113203402) is N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is O=C(NCC1CCCO1)C1CCc2nc(-c3ccncc3)sc2C1.
What is the InChIKey of N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
The InChIKey is KGUSSPAVQKHAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S/c22-17(20-11-14-2-1-9-23-14)13-3-4-15-16(10-13)24-18(21-15)12-5-7-19-8-6-12/h5-8,13-14H,1-4,9-11H2,(H,20,22).
What are the key properties of N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide?
N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide has a molecular weight of 343.45 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-2-ylmethyl)-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 113203402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).