N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C21H19FN2O3S — CID 55732875

IUPACN-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCc1nc(CN(C(=O)c2ccc3c(c2)OCCCO3)c2ccc(F)cc2)cs1
InChIInChI=1S/C21H19FN2O3S/c1-14-23-17(13-28-14)12-24(18-6-4-16(22)5-7-18)21(25)15-3-8-19-20(11-15)27-10-2-9-26-19/h3-8,11,13H,2,9-10,12H2,1H3
InChIKeyGJKKSWJCLKLPLJ-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.60
Rot. Bonds4

About N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 55732875) has the molecular formula C21H19FN2O3S and a molecular weight of 398.46 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID55732875
Molecular FormulaC21H19FN2O3S
Molecular Weight398.46 g/mol
Exact Mass398.11
IUPAC NameN-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCc1nc(CN(C(=O)c2ccc3c(c2)OCCCO3)c2ccc(F)cc2)cs1
InChIInChI=1S/C21H19FN2O3S/c1-14-23-17(13-28-14)12-24(18-6-4-16(22)5-7-18)21(25)15-3-8-19-20(11-15)27-10-2-9-26-19/h3-8,11,13H,2,9-10,12H2,1H3
InChIKeyGJKKSWJCLKLPLJ-UHFFFAOYSA-N
XLogP4.60
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-2-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 112828591
2-chloro-N-(4-fluorophenyl)-5-methylsulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 55732627
4,5-dichloro-N-(4-fluorophenyl)-1-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrrole-2-carboxamide
CID 55785386
(2S,3S)-N-(4-fluorophenyl)-2-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]oxolane-3-carboxamide
CID 97157432
2-(2,5-dimethoxyphenyl)-N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 78886776
5-chloro-N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55785030
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 47044607
N-(4-chlorophenyl)-N-(pyridin-2-ylmethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 55888701
3-(3-fluorophenyl)-N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
CID 86992303
(E)-N-(4-fluorophenyl)-3-(5-methylfuran-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-enamide
CID 55785222
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]acetamide
CID 86855926
3-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
CID 55785481

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 55732875) is N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is Cc1nc(CN(C(=O)c2ccc3c(c2)OCCCO3)c2ccc(F)cc2)cs1.
What is the InChIKey of N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is GJKKSWJCLKLPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O3S/c1-14-23-17(13-28-14)12-24(18-6-4-16(22)5-7-18)21(25)15-3-8-19-20(11-15)27-10-2-9-26-19/h3-8,11,13H,2,9-10,12H2,1H3.
What are the key properties of N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 55732875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).