N-phenyl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

C19H19N3O2S — CID 134807442

IUPACN-phenyl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(Nc1ccccc1)c1nc2c(o1)CCN(Cc1cccs1)CC2
InChIInChI=1S/C19H19N3O2S/c23-18(20-14-5-2-1-3-6-14)19-21-16-8-10-22(11-9-17(16)24-19)13-15-7-4-12-25-15/h1-7,12H,8-11,13H2,(H,20,23)
InChIKeyOOUNZXSZSUURQR-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.59
Rot. Bonds4

About N-phenyl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide

N-phenyl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134807442) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is N-phenyl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound NameN-phenyl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134807442
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC NameN-phenyl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(Nc1ccccc1)c1nc2c(o1)CCN(Cc1cccs1)CC2
InChIInChI=1S/C19H19N3O2S/c23-18(20-14-5-2-1-3-6-14)19-21-16-8-10-22(11-9-17(16)24-19)13-15-7-4-12-25-15/h1-7,12H,8-11,13H2,(H,20,23)
InChIKeyOOUNZXSZSUURQR-UHFFFAOYSA-N
XLogP3.59
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-pyridin-3-yl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134807204
6-(thiophen-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134806208
6-[(2-methoxyphenyl)methyl]-N-phenyl-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134807194
N-phenyl-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyridazine-3-carboxamide
CID 133313428
N-phenyl-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185519
(2R)-N-phenyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanamide
CID 8720809
1-(thiophen-2-ylmethyl)piperidin-4-one
CID 18001837
(3S)-2-methyl-N-phenyl-8-(thiophen-2-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxamide
CID 164634409
1-(thiophen-2-ylmethyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-ylidene]amino]piperidin-4-imine
CID 139216002
3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 43397030
5-acetyl-N-(thiophen-2-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide
CID 134075372
(2S)-N-methyl-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propanamide
CID 8834711

Frequently Asked Questions

What is the IUPAC name of N-phenyl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of N-phenyl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134807442) is N-phenyl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.
What is the SMILES notation for N-phenyl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for N-phenyl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is O=C(Nc1ccccc1)c1nc2c(o1)CCN(Cc1cccs1)CC2.
What is the InChIKey of N-phenyl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is OOUNZXSZSUURQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c23-18(20-14-5-2-1-3-6-14)19-21-16-8-10-22(11-9-17(16)24-19)13-15-7-4-12-25-15/h1-7,12H,8-11,13H2,(H,20,23).
What are the key properties of N-phenyl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
N-phenyl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 353.45 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134807442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).