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

C18H18N4O2S — CID 134807204

IUPACN-pyridin-3-yl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(Nc1cccnc1)c1nc2c(o1)CCN(Cc1cccs1)CC2
InChIInChI=1S/C18H18N4O2S/c23-17(20-13-3-1-7-19-11-13)18-21-15-5-8-22(9-6-16(15)24-18)12-14-4-2-10-25-14/h1-4,7,10-11H,5-6,8-9,12H2,(H,20,23)
InChIKeySLFSCCHPHYTQOT-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.98
Rot. Bonds4

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

N-pyridin-3-yl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (PubChem CID 134807204) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-pyridin-3-yl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide.

Molecular Properties

Compound NameN-pyridin-3-yl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
PubChem CID134807204
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameN-pyridin-3-yl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
SMILESO=C(Nc1cccnc1)c1nc2c(o1)CCN(Cc1cccs1)CC2
InChIInChI=1S/C18H18N4O2S/c23-17(20-13-3-1-7-19-11-13)18-21-15-5-8-22(9-6-16(15)24-18)12-14-4-2-10-25-14/h1-4,7,10-11H,5-6,8-9,12H2,(H,20,23)
InChIKeySLFSCCHPHYTQOT-UHFFFAOYSA-N
XLogP2.98
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-phenyl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide
CID 134807442
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
(2R,3aS,7aR)-N-pyridin-3-yl-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97388674
(3aS,4R,7aS)-N-pyridin-3-yl-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97387978
N-phenyl-6-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyridazine-3-carboxamide
CID 133313428
3-pyridin-3-yl-1-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 70733613
1-(pyridin-3-ylmethyl)-7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepin-2-one
CID 97406174
N-phenyl-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 17185519
1-(thiophen-2-ylmethyl)piperidin-4-one
CID 18001837
N,5-bis(pyridin-3-ylmethyl)-4,6-dihydropyrrolo[3,4-d][1,3]oxazole-2-carboxamide
CID 97442819
1-(thiophen-2-ylmethyl)-N-[[1-(thiophen-2-ylmethyl)piperidin-4-ylidene]amino]piperidin-4-imine
CID 139216002

Frequently Asked Questions

What is the IUPAC name of N-pyridin-3-yl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The IUPAC name of N-pyridin-3-yl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide (CID 134807204) is N-pyridin-3-yl-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-pyridin-3-yl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The canonical SMILES for N-pyridin-3-yl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is O=C(Nc1cccnc1)c1nc2c(o1)CCN(Cc1cccs1)CC2.
What is the InChIKey of N-pyridin-3-yl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
The InChIKey is SLFSCCHPHYTQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c23-17(20-13-3-1-7-19-11-13)18-21-15-5-8-22(9-6-16(15)24-18)12-14-4-2-10-25-14/h1-4,7,10-11H,5-6,8-9,12H2,(H,20,23).
What are the key properties of N-pyridin-3-yl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide?
N-pyridin-3-yl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide has a molecular weight of 354.44 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-pyridin-3-yl-6-(thiophen-2-ylmethyl)-4,5,7,8-tetrahydro-[1,3]oxazolo[4,5-d]azepine-2-carboxamide is sourced from PubChem (CID 134807204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).