N-[[(4aS,7S,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide

C17H21N3O3S — CID 97378181

IUPACN-[[(4aS,7S,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide
SMILESO=C(NC[C@@H]1CC[C@H]2[C@@H]1OCCN2Cc1nccs1)c1ccco1
InChIInChI=1S/C17H21N3O3S/c21-17(14-2-1-7-22-14)19-10-12-3-4-13-16(12)23-8-6-20(13)11-15-18-5-9-24-15/h1-2,5,7,9,12-13,16H,3-4,6,8,10-11H2,(H,19,21)/t12-,13-,16+/m0/s1
InChIKeyFGBDWEMQSSHFIW-HEHGZKQESA-N
MW347.44 g/mol
LogP2.15
Rot. Bonds5

About N-[[(4aS,7S,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide

N-[[(4aS,7S,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide (PubChem CID 97378181) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[[(4aS,7S,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[[(4aS,7S,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide
PubChem CID97378181
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-[[(4aS,7S,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide
SMILESO=C(NC[C@@H]1CC[C@H]2[C@@H]1OCCN2Cc1nccs1)c1ccco1
InChIInChI=1S/C17H21N3O3S/c21-17(14-2-1-7-22-14)19-10-12-3-4-13-16(12)23-8-6-20(13)11-15-18-5-9-24-15/h1-2,5,7,9,12-13,16H,3-4,6,8,10-11H2,(H,19,21)/t12-,13-,16+/m0/s1
InChIKeyFGBDWEMQSSHFIW-HEHGZKQESA-N
XLogP2.15
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(4aS,7S,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide with MolForge

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Related Compounds

N-[[(4aR,7S,7aR)-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide
CID 97378175
2-[(4aR,7S,7aR)-7-[(furan-2-carbonylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid
CID 124522304
2-[7-[(furan-2-carbonylamino)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]acetic acid
CID 131657396
N-[[4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide
CID 131638971
N-[[(4aR,7S,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide
CID 124821290
N-[[(4aR,7S,7aR)-4-[(5-methylfuran-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide
CID 124816462
N-[[4-[(5-methylfuran-2-yl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155845078
N-[[(4aR,7aR)-4-(furan-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyridazine-4-carboxamide
CID 133139594
(4aR,7S,7aR)-7-(pyrrol-1-ylmethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124520256
(4aR,7S,7aR)-7-(pyridin-3-ylmethoxymethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97378133
4-(pyridin-3-ylmethyl)-7-(1,3-thiazol-2-ylmethoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131650845
N-[[4-(2-phenylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]pyrazine-2-carboxamide
CID 155878231

Frequently Asked Questions

What is the IUPAC name of N-[[(4aS,7S,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-[[(4aS,7S,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide (CID 97378181) is N-[[(4aS,7S,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-[[(4aS,7S,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-[[(4aS,7S,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide is O=C(NC[C@@H]1CC[C@H]2[C@@H]1OCCN2Cc1nccs1)c1ccco1.
What is the InChIKey of N-[[(4aS,7S,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide?
The InChIKey is FGBDWEMQSSHFIW-HEHGZKQESA-N. The full InChI is InChI=1S/C17H21N3O3S/c21-17(14-2-1-7-22-14)19-10-12-3-4-13-16(12)23-8-6-20(13)11-15-18-5-9-24-15/h1-2,5,7,9,12-13,16H,3-4,6,8,10-11H2,(H,19,21)/t12-,13-,16+/m0/s1.
What are the key properties of N-[[(4aS,7S,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide?
N-[[(4aS,7S,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide has a molecular weight of 347.44 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4aS,7S,7aR)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 97378181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).