N-[[5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide

C21H18FN3OS — CID 15167799

IUPACN-[[5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide
SMILESO=C(NCC1CNc2ccccc2C(c2ccccc2F)=N1)c1ccsc1
InChIInChI=1S/C21H18FN3OS/c22-18-7-3-1-5-16(18)20-17-6-2-4-8-19(17)23-11-15(25-20)12-24-21(26)14-9-10-27-13-14/h1-10,13,15,23H,11-12H2,(H,24,26)
InChIKeyAADSIEWMSHPCSV-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.95
Rot. Bonds4

About N-[[5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide

N-[[5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide (PubChem CID 15167799) has the molecular formula C21H18FN3OS and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[[5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide
PubChem CID15167799
Molecular FormulaC21H18FN3OS
Molecular Weight379.46 g/mol
Exact Mass379.12
IUPAC NameN-[[5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide
SMILESO=C(NCC1CNc2ccccc2C(c2ccccc2F)=N1)c1ccsc1
InChIInChI=1S/C21H18FN3OS/c22-18-7-3-1-5-16(18)20-17-6-2-4-8-19(17)23-11-15(25-20)12-24-21(26)14-9-10-27-13-14/h1-10,13,15,23H,11-12H2,(H,24,26)
InChIKeyAADSIEWMSHPCSV-UHFFFAOYSA-N
XLogP3.95
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide?
The IUPAC name of N-[[5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide (CID 15167799) is N-[[5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for N-[[5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide?
The canonical SMILES for N-[[5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide is O=C(NCC1CNc2ccccc2C(c2ccccc2F)=N1)c1ccsc1.
What is the InChIKey of N-[[5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide?
The InChIKey is AADSIEWMSHPCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3OS/c22-18-7-3-1-5-16(18)20-17-6-2-4-8-19(17)23-11-15(25-20)12-24-21(26)14-9-10-27-13-14/h1-10,13,15,23H,11-12H2,(H,24,26).
What are the key properties of N-[[5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide?
N-[[5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-fluorophenyl)-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 15167799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).