N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide

C23H23N5O3S — CID 55840806

IUPACN-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide
SMILESCc1occc1C(=O)Nc1nc(CC(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cs1
InChIInChI=1S/C23H23N5O3S/c1-16-20(7-12-31-16)22(30)26-23-25-18(15-32-23)13-21(29)28-9-2-8-27(10-11-28)19-5-3-17(14-24)4-6-19/h3-7,12,15H,2,8-11,13H2,1H3,(H,25,26,30)
InChIKeyHOANNVCHMKCALI-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.45
Rot. Bonds5

About N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide

N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide (PubChem CID 55840806) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide
PubChem CID55840806
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC NameN-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide
SMILESCc1occc1C(=O)Nc1nc(CC(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cs1
InChIInChI=1S/C23H23N5O3S/c1-16-20(7-12-31-16)22(30)26-23-25-18(15-32-23)13-21(29)28-9-2-8-27(10-11-28)19-5-3-17(14-24)4-6-19/h3-7,12,15H,2,8-11,13H2,1H3,(H,25,26,30)
InChIKeyHOANNVCHMKCALI-UHFFFAOYSA-N
XLogP3.45
TPSA102.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide?
The IUPAC name of N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide (CID 55840806) is N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide.
What is the SMILES notation for N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide?
The canonical SMILES for N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide is Cc1occc1C(=O)Nc1nc(CC(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cs1.
What is the InChIKey of N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide?
The InChIKey is HOANNVCHMKCALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-16-20(7-12-31-16)22(30)26-23-25-18(15-32-23)13-21(29)28-9-2-8-27(10-11-28)19-5-3-17(14-24)4-6-19/h3-7,12,15H,2,8-11,13H2,1H3,(H,25,26,30).
What are the key properties of N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide?
N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide has a molecular weight of 449.54 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(4-cyanophenyl)-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]-2-methylfuran-3-carboxamide is sourced from PubChem (CID 55840806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).