N-[[1-(hydroxymethyl)cyclopentyl]methyl]-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

C21H27N3O2S — CID 138387753

IUPACN-[[1-(hydroxymethyl)cyclopentyl]methyl]-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
SMILESCN(CC1(CO)CCCC1)C(=O)C1CCc2sc(-c3ccncc3)nc2C1
InChIInChI=1S/C21H27N3O2S/c1-24(13-21(14-25)8-2-3-9-21)20(26)16-4-5-18-17(12-16)23-19(27-18)15-6-10-22-11-7-15/h6-7,10-11,16,25H,2-5,8-9,12-14H2,1H3
InChIKeyZISCSSHZJRJPIK-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.32
Rot. Bonds5

About N-[[1-(hydroxymethyl)cyclopentyl]methyl]-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

N-[[1-(hydroxymethyl)cyclopentyl]methyl]-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide (PubChem CID 138387753) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-[[1-(hydroxymethyl)cyclopentyl]methyl]-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[1-(hydroxymethyl)cyclopentyl]methyl]-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
PubChem CID138387753
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC NameN-[[1-(hydroxymethyl)cyclopentyl]methyl]-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
SMILESCN(CC1(CO)CCCC1)C(=O)C1CCc2sc(-c3ccncc3)nc2C1
InChIInChI=1S/C21H27N3O2S/c1-24(13-21(14-25)8-2-3-9-21)20(26)16-4-5-18-17(12-16)23-19(27-18)15-6-10-22-11-7-15/h6-7,10-11,16,25H,2-5,8-9,12-14H2,1H3
InChIKeyZISCSSHZJRJPIK-UHFFFAOYSA-N
XLogP3.32
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(hydroxymethyl)cyclopentyl]methyl]-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide?
The IUPAC name of N-[[1-(hydroxymethyl)cyclopentyl]methyl]-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide (CID 138387753) is N-[[1-(hydroxymethyl)cyclopentyl]methyl]-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide.
What is the SMILES notation for N-[[1-(hydroxymethyl)cyclopentyl]methyl]-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide?
The canonical SMILES for N-[[1-(hydroxymethyl)cyclopentyl]methyl]-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide is CN(CC1(CO)CCCC1)C(=O)C1CCc2sc(-c3ccncc3)nc2C1.
What is the InChIKey of N-[[1-(hydroxymethyl)cyclopentyl]methyl]-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide?
The InChIKey is ZISCSSHZJRJPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-24(13-21(14-25)8-2-3-9-21)20(26)16-4-5-18-17(12-16)23-19(27-18)15-6-10-22-11-7-15/h6-7,10-11,16,25H,2-5,8-9,12-14H2,1H3.
What are the key properties of N-[[1-(hydroxymethyl)cyclopentyl]methyl]-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide?
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide has a molecular weight of 385.53 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(hydroxymethyl)cyclopentyl]methyl]-N-methyl-2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide is sourced from PubChem (CID 138387753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).