(2S)-5-chloro-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide

C15H16ClN3O2 — CID 94183027

IUPAC(2S)-5-chloro-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(NCCCn1ccnc1)[C@@H]1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C15H16ClN3O2/c16-12-2-3-13-11(8-12)9-14(21-13)15(20)18-4-1-6-19-7-5-17-10-19/h2-3,5,7-8,10,14H,1,4,6,9H2,(H,18,20)/t14-/m0/s1
InChIKeyIXSCECJZUUMCKO-AWEZNQCLSA-N
MW305.76 g/mol
LogP2.05
Rot. Bonds5

About (2S)-5-chloro-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide

(2S)-5-chloro-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 94183027) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.76 g/mol. Its IUPAC name is (2S)-5-chloro-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2S)-5-chloro-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID94183027
Molecular FormulaC15H16ClN3O2
Molecular Weight305.76 g/mol
Exact Mass305.09
IUPAC Name(2S)-5-chloro-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESO=C(NCCCn1ccnc1)[C@@H]1Cc2cc(Cl)ccc2O1
InChIInChI=1S/C15H16ClN3O2/c16-12-2-3-13-11(8-12)9-14(21-13)15(20)18-4-1-6-19-7-5-17-10-19/h2-3,5,7-8,10,14H,1,4,6,9H2,(H,18,20)/t14-/m0/s1
InChIKeyIXSCECJZUUMCKO-AWEZNQCLSA-N
XLogP2.05
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5-chloro-N-(2-imidazol-1-ylethyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 94017066
6-chloro-N-(3-imidazol-1-ylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 51074134
N-(3-imidazol-1-ylpropyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxamide
CID 4637422
(2R)-5-chloro-N-[2-(4-chlorophenyl)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9403274
5-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 51081170
N-(3-imidazol-1-ylpropyl)-6-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43925993
2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-imidazol-1-ylpropyl)acetamide
CID 71984676
5-(3-imidazol-1-ylpropylcarbamoyl)-4,5-dihydro-1,2-oxazole-3-carboxylic acid
CID 107426639
3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-2-methylpropanoic acid
CID 62676584
5-bromo-N-(3-imidazol-1-ylpropyl)-N-methyl-2,3-dihydro-1-benzofuran-2-carboxamide
CID 166220000
4-chloro-N-(4-imidazol-1-ylbutyl)pyridine-2-carboxamide
CID 61229321
N-(3-amino-2-hydroxy-3-oxopropyl)-5-chloro-2,3-dihydro-1-benzofuran-2-carboxamide
CID 106164157

Frequently Asked Questions

What is the IUPAC name of (2S)-5-chloro-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2S)-5-chloro-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide (CID 94183027) is (2S)-5-chloro-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2S)-5-chloro-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2S)-5-chloro-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide is O=C(NCCCn1ccnc1)[C@@H]1Cc2cc(Cl)ccc2O1.
What is the InChIKey of (2S)-5-chloro-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is IXSCECJZUUMCKO-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c16-12-2-3-13-11(8-12)9-14(21-13)15(20)18-4-1-6-19-7-5-17-10-19/h2-3,5,7-8,10,14H,1,4,6,9H2,(H,18,20)/t14-/m0/s1.
What are the key properties of (2S)-5-chloro-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide?
(2S)-5-chloro-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 305.76 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-chloro-N-(3-imidazol-1-ylpropyl)-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 94183027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).