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

C21H22N4O2S — CID 163232202

IUPACN-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nc2ccc(-c3cnc(COC4CCCC4)nc3)cc2s1)C1CC1
InChIInChI=1S/C21H22N4O2S/c26-20(13-5-6-13)25-21-24-17-8-7-14(9-18(17)28-21)15-10-22-19(23-11-15)12-27-16-3-1-2-4-16/h7-11,13,16H,1-6,12H2,(H,24,25,26)
InChIKeyJBHDOEWPFIVDCI-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.56
Rot. Bonds6

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

N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (PubChem CID 163232202) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
PubChem CID163232202
Molecular FormulaC21H22N4O2S
Molecular Weight394.50 g/mol
Exact Mass394.15
IUPAC NameN-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESO=C(Nc1nc2ccc(-c3cnc(COC4CCCC4)nc3)cc2s1)C1CC1
InChIInChI=1S/C21H22N4O2S/c26-20(13-5-6-13)25-21-24-17-8-7-14(9-18(17)28-21)15-10-22-19(23-11-15)12-27-16-3-1-2-4-16/h7-11,13,16H,1-6,12H2,(H,24,25,26)
InChIKeyJBHDOEWPFIVDCI-UHFFFAOYSA-N
XLogP4.56
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (CID 163232202) is N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is O=C(Nc1nc2ccc(-c3cnc(COC4CCCC4)nc3)cc2s1)C1CC1.
What is the InChIKey of N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is JBHDOEWPFIVDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S/c26-20(13-5-6-13)25-21-24-17-8-7-14(9-18(17)28-21)15-10-22-19(23-11-15)12-27-16-3-1-2-4-16/h7-11,13,16H,1-6,12H2,(H,24,25,26).
What are the key properties of N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
N-[6-[2-(cyclopentyloxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 394.50 g/mol, XLogP of 4.56, 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]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 163232202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).