N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-7-methyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

C22H24N4O2S — CID 170078400

IUPACN-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-7-methyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESCc1c(-c2cnc(COC3CCCC3)nc2)ccc2nc(NC(=O)C3CC3)sc12
InChIInChI=1S/C22H24N4O2S/c1-13-17(15-10-23-19(24-11-15)12-28-16-4-2-3-5-16)8-9-18-20(13)29-22(25-18)26-21(27)14-6-7-14/h8-11,14,16H,2-7,12H2,1H3,(H,25,26,27)
InChIKeyFBSYSJSHBKIJGE-UHFFFAOYSA-N
MW408.53 g/mol
LogP4.87
Rot. Bonds6

About N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-7-methyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-7-methyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (PubChem CID 170078400) has the molecular formula C22H24N4O2S and a molecular weight of 408.53 g/mol. Its IUPAC name is N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-7-methyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-7-methyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
PubChem CID170078400
Molecular FormulaC22H24N4O2S
Molecular Weight408.53 g/mol
Exact Mass408.16
IUPAC NameN-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-7-methyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESCc1c(-c2cnc(COC3CCCC3)nc2)ccc2nc(NC(=O)C3CC3)sc12
InChIInChI=1S/C22H24N4O2S/c1-13-17(15-10-23-19(24-11-15)12-28-16-4-2-3-5-16)8-9-18-20(13)29-22(25-18)26-21(27)14-6-7-14/h8-11,14,16H,2-7,12H2,1H3,(H,25,26,27)
InChIKeyFBSYSJSHBKIJGE-UHFFFAOYSA-N
XLogP4.87
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-2,2-difluorospiro[3.3]heptane-6-carboxamide
CID 170078449
3-(cyclobutylamino)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
CID 170077157
3-(cyclopropylamino)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
CID 170077152
tert-butyl N-[(2S)-2-[[3-[[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]carbamoyl]cyclobutyl]amino]propyl]carbamate
CID 170078120
N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-7-methoxy-1,3-benzothiazol-2-yl]-3-[(3S)-3-propan-2-ylmorpholin-4-yl]cyclobutane-1-carboxamide
CID 170674673
N-[6-[2-[[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-oxocyclobutane-1-carboxamide
CID 163232199
1-cyano-N-[7-methyl-6-(1-methylpyrazol-4-yl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
CID 118980962
N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]cyclobutane-1-carboxamide
CID 170077067
3-(4,4-difluoro-2-methylpyrrolidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
CID 170077148
3-(4-fluoropiperidin-1-yl)-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
CID 170076951
3-[(1-cyanocyclopropyl)amino]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
CID 171034522
N-(6-fluoro-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 4228851

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-7-methyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-7-methyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (CID 170078400) is N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-7-methyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-7-methyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-7-methyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is Cc1c(-c2cnc(COC3CCCC3)nc2)ccc2nc(NC(=O)C3CC3)sc12.
What is the InChIKey of N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-7-methyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is FBSYSJSHBKIJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S/c1-13-17(15-10-23-19(24-11-15)12-28-16-4-2-3-5-16)8-9-18-20(13)29-22(25-18)26-21(27)14-6-7-14/h8-11,14,16H,2-7,12H2,1H3,(H,25,26,27).
What are the key properties of N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-7-methyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-7-methyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 408.53 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-7-methyl-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 170078400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).