2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide

C14H12ClN3O2 — CID 100787891

IUPAC2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
SMILESCn1cccc1CNC(=O)c1ccc2oc(Cl)nc2c1
InChIInChI=1S/C14H12ClN3O2/c1-18-6-2-3-10(18)8-16-13(19)9-4-5-12-11(7-9)17-14(15)20-12/h2-7H,8H2,1H3,(H,16,19)
InChIKeyDJVPLMLIAFFACE-UHFFFAOYSA-N
MW289.72 g/mol
LogP2.75
Rot. Bonds3

About 2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide

2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide (PubChem CID 100787891) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is 2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
PubChem CID100787891
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC Name2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
SMILESCn1cccc1CNC(=O)c1ccc2oc(Cl)nc2c1
InChIInChI=1S/C14H12ClN3O2/c1-18-6-2-3-10(18)8-16-13(19)9-4-5-12-11(7-9)17-14(15)20-12/h2-7H,8H2,1H3,(H,16,19)
InChIKeyDJVPLMLIAFFACE-UHFFFAOYSA-N
XLogP2.75
TPSA60.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-methyl-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
CID 100788170
2-chloro-N-(furan-2-ylmethyl)-1,3-benzoxazole-5-carboxamide
CID 100786930
2-chloro-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide
CID 100787102
2-chloro-N-(pyridin-3-ylmethyl)-1,3-benzoxazole-5-carboxamide
CID 100787087
2-chloro-N-(2-methoxyethyl)-1,3-benzoxazole-5-carboxamide
CID 100786779
2-chloro-6-ethyl-N-[(1-methylpyrrol-2-yl)methyl]pyridine-4-carboxamide
CID 106415762
N-[(1-methylpyrrol-2-yl)methyl]-1H-indole-6-carboxamide
CID 103713378
2-chloro-N-(3-morpholin-4-ylpropyl)-1,3-benzoxazole-5-carboxamide
CID 100786873
3,6-dichloro-N-[(1-methylpyrrol-2-yl)methyl]pyridazine-4-carboxamide
CID 106415778
2-chloro-N-[[(2S)-oxolan-2-yl]methyl]-1,3-benzoxazole-5-carboxamide
CID 100786908
2-chloro-N-(1-phenylethyl)-1,3-benzoxazole-5-carboxamide
CID 133167282
2-chloro-N-[3-(3-methylanilino)-3-oxopropyl]-1,3-benzoxazole-5-carboxamide
CID 100787478

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide (CID 100787891) is 2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide is Cn1cccc1CNC(=O)c1ccc2oc(Cl)nc2c1.
What is the InChIKey of 2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide?
The InChIKey is DJVPLMLIAFFACE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2/c1-18-6-2-3-10(18)8-16-13(19)9-4-5-12-11(7-9)17-14(15)20-12/h2-7H,8H2,1H3,(H,16,19).
What are the key properties of 2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide?
2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide has a molecular weight of 289.72 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 100787891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).