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

C19H20N4O2S — CID 163232238

IUPACN-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESCCCOCc1ncc(-c2ccc3nc(NC(=O)C4CC4)sc3c2)cn1
InChIInChI=1S/C19H20N4O2S/c1-2-7-25-11-17-20-9-14(10-21-17)13-5-6-15-16(8-13)26-19(22-15)23-18(24)12-3-4-12/h5-6,8-10,12H,2-4,7,11H2,1H3,(H,22,23,24)
InChIKeyBRLROEBMSSDIMD-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.03
Rot. Bonds7

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

N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (PubChem CID 163232238) has the molecular formula C19H20N4O2S and a molecular weight of 368.46 g/mol. Its IUPAC name is N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
PubChem CID163232238
Molecular FormulaC19H20N4O2S
Molecular Weight368.46 g/mol
Exact Mass368.13
IUPAC NameN-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
SMILESCCCOCc1ncc(-c2ccc3nc(NC(=O)C4CC4)sc3c2)cn1
InChIInChI=1S/C19H20N4O2S/c1-2-7-25-11-17-20-9-14(10-21-17)13-5-6-15-16(8-13)26-19(22-15)23-18(24)12-3-4-12/h5-6,8-10,12H,2-4,7,11H2,1H3,(H,22,23,24)
InChIKeyBRLROEBMSSDIMD-UHFFFAOYSA-N
XLogP4.03
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (CID 163232238) is N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is CCCOCc1ncc(-c2ccc3nc(NC(=O)C4CC4)sc3c2)cn1.
What is the InChIKey of N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
The InChIKey is BRLROEBMSSDIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S/c1-2-7-25-11-17-20-9-14(10-21-17)13-5-6-15-16(8-13)26-19(22-15)23-18(24)12-3-4-12/h5-6,8-10,12H,2-4,7,11H2,1H3,(H,22,23,24).
What are the key properties of N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide?
N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 368.46 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(propoxymethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 163232238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).