N-[[(6S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]thiophene-2-carboxamide

C21H21N3O4S — CID 75367285

IUPACN-[[(6S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NC[C@H]1Cn2cc(-c3ccc4c(c3)OCCCO4)nc2CO1)c1cccs1
InChIInChI=1S/C21H21N3O4S/c25-21(19-3-1-8-29-19)22-10-15-11-24-12-16(23-20(24)13-28-15)14-4-5-17-18(9-14)27-7-2-6-26-17/h1,3-5,8-9,12,15H,2,6-7,10-11,13H2,(H,22,25)/t15-/m0/s1
InChIKeyXUPUPNVMGHGNGO-HNNXBMFYSA-N
MW411.48 g/mol
LogP3.10
Rot. Bonds4

About N-[[(6S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]thiophene-2-carboxamide

N-[[(6S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]thiophene-2-carboxamide (PubChem CID 75367285) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is N-[[(6S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[(6S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]thiophene-2-carboxamide
PubChem CID75367285
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC NameN-[[(6S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]thiophene-2-carboxamide
SMILESO=C(NC[C@H]1Cn2cc(-c3ccc4c(c3)OCCCO4)nc2CO1)c1cccs1
InChIInChI=1S/C21H21N3O4S/c25-21(19-3-1-8-29-19)22-10-15-11-24-12-16(23-20(24)13-28-15)14-4-5-17-18(9-14)27-7-2-6-26-17/h1,3-5,8-9,12,15H,2,6-7,10-11,13H2,(H,22,25)/t15-/m0/s1
InChIKeyXUPUPNVMGHGNGO-HNNXBMFYSA-N
XLogP3.10
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(6S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[(6S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]thiophene-2-carboxamide (CID 75367285) is N-[[(6S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[(6S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[(6S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]thiophene-2-carboxamide is O=C(NC[C@H]1Cn2cc(-c3ccc4c(c3)OCCCO4)nc2CO1)c1cccs1.
What is the InChIKey of N-[[(6S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]thiophene-2-carboxamide?
The InChIKey is XUPUPNVMGHGNGO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c25-21(19-3-1-8-29-19)22-10-15-11-24-12-16(23-20(24)13-28-15)14-4-5-17-18(9-14)27-7-2-6-26-17/h1,3-5,8-9,12,15H,2,6-7,10-11,13H2,(H,22,25)/t15-/m0/s1.
What are the key properties of N-[[(6S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]thiophene-2-carboxamide?
N-[[(6S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]thiophene-2-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazin-6-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 75367285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).