N-[5-(4-chloro-3-cyanophenyl)-4-(dihydroxymethyl)thiophen-3-yl]-1,3-benzoxazole-2-carboxamide

C20H12ClN3O4S — CID 123231423

IUPACN-[5-(4-chloro-3-cyanophenyl)-4-(dihydroxymethyl)thiophen-3-yl]-1,3-benzoxazole-2-carboxamide
SMILESN#Cc1cc(-c2scc(NC(=O)c3nc4ccccc4o3)c2C(O)O)ccc1Cl
InChIInChI=1S/C20H12ClN3O4S/c21-12-6-5-10(7-11(12)8-22)17-16(20(26)27)14(9-29-17)23-18(25)19-24-13-3-1-2-4-15(13)28-19/h1-7,9,20,26-27H,(H,23,25)
InChIKeyVDOQMPYAPANFHR-UHFFFAOYSA-N
MW425.85 g/mol
LogP4.32
Rot. Bonds4

About N-[5-(4-chloro-3-cyanophenyl)-4-(dihydroxymethyl)thiophen-3-yl]-1,3-benzoxazole-2-carboxamide

N-[5-(4-chloro-3-cyanophenyl)-4-(dihydroxymethyl)thiophen-3-yl]-1,3-benzoxazole-2-carboxamide (PubChem CID 123231423) has the molecular formula C20H12ClN3O4S and a molecular weight of 425.85 g/mol. Its IUPAC name is N-[5-(4-chloro-3-cyanophenyl)-4-(dihydroxymethyl)thiophen-3-yl]-1,3-benzoxazole-2-carboxamide.

Molecular Properties

Compound NameN-[5-(4-chloro-3-cyanophenyl)-4-(dihydroxymethyl)thiophen-3-yl]-1,3-benzoxazole-2-carboxamide
PubChem CID123231423
Molecular FormulaC20H12ClN3O4S
Molecular Weight425.85 g/mol
Exact Mass425.02
IUPAC NameN-[5-(4-chloro-3-cyanophenyl)-4-(dihydroxymethyl)thiophen-3-yl]-1,3-benzoxazole-2-carboxamide
SMILESN#Cc1cc(-c2scc(NC(=O)c3nc4ccccc4o3)c2C(O)O)ccc1Cl
InChIInChI=1S/C20H12ClN3O4S/c21-12-6-5-10(7-11(12)8-22)17-16(20(26)27)14(9-29-17)23-18(25)19-24-13-3-1-2-4-15(13)28-19/h1-7,9,20,26-27H,(H,23,25)
InChIKeyVDOQMPYAPANFHR-UHFFFAOYSA-N
XLogP4.32
TPSA119.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.85
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chloro-3-cyanophenyl)-4-(dihydroxymethyl)thiophen-3-yl]-1,3-benzoxazole-2-carboxamide?
The IUPAC name of N-[5-(4-chloro-3-cyanophenyl)-4-(dihydroxymethyl)thiophen-3-yl]-1,3-benzoxazole-2-carboxamide (CID 123231423) is N-[5-(4-chloro-3-cyanophenyl)-4-(dihydroxymethyl)thiophen-3-yl]-1,3-benzoxazole-2-carboxamide.
What is the SMILES notation for N-[5-(4-chloro-3-cyanophenyl)-4-(dihydroxymethyl)thiophen-3-yl]-1,3-benzoxazole-2-carboxamide?
The canonical SMILES for N-[5-(4-chloro-3-cyanophenyl)-4-(dihydroxymethyl)thiophen-3-yl]-1,3-benzoxazole-2-carboxamide is N#Cc1cc(-c2scc(NC(=O)c3nc4ccccc4o3)c2C(O)O)ccc1Cl.
What is the InChIKey of N-[5-(4-chloro-3-cyanophenyl)-4-(dihydroxymethyl)thiophen-3-yl]-1,3-benzoxazole-2-carboxamide?
The InChIKey is VDOQMPYAPANFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3O4S/c21-12-6-5-10(7-11(12)8-22)17-16(20(26)27)14(9-29-17)23-18(25)19-24-13-3-1-2-4-15(13)28-19/h1-7,9,20,26-27H,(H,23,25).
What are the key properties of N-[5-(4-chloro-3-cyanophenyl)-4-(dihydroxymethyl)thiophen-3-yl]-1,3-benzoxazole-2-carboxamide?
N-[5-(4-chloro-3-cyanophenyl)-4-(dihydroxymethyl)thiophen-3-yl]-1,3-benzoxazole-2-carboxamide has a molecular weight of 425.85 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chloro-3-cyanophenyl)-4-(dihydroxymethyl)thiophen-3-yl]-1,3-benzoxazole-2-carboxamide is sourced from PubChem (CID 123231423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).