(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid

C18H24F3N3O4S — CID 155828438

IUPAC(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CC1)[C@H]1C[C@@H]2[C@@H](C1)OCCN2Cc1nccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2S.C2HF3O2/c20-16(18-9-11-1-2-11)12-7-13-14(8-12)21-5-4-19(13)10-15-17-3-6-22-15;3-2(4,5)1(6)7/h3,6,11-14H,1-2,4-5,7-10H2,(H,18,20);(H,6,7)/t12-,13+,14+;/m0./s1
InChIKeyHYGRRRQATSBVJH-SOIKFHLCSA-N
MW435.47 g/mol
LogP2.28
Rot. Bonds5

About (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid

(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155828438) has the molecular formula C18H24F3N3O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155828438
Molecular FormulaC18H24F3N3O4S
Molecular Weight435.47 g/mol
Exact Mass435.14
IUPAC Name(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CC1)[C@H]1C[C@@H]2[C@@H](C1)OCCN2Cc1nccs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23N3O2S.C2HF3O2/c20-16(18-9-11-1-2-11)12-7-13-14(8-12)21-5-4-19(13)10-15-17-3-6-22-15;3-2(4,5)1(6)7/h3,6,11-14H,1-2,4-5,7-10H2,(H,18,20);(H,6,7)/t12-,13+,14+;/m0./s1
InChIKeyHYGRRRQATSBVJH-SOIKFHLCSA-N
XLogP2.28
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155828438) is (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC1CC1)[C@H]1C[C@@H]2[C@@H](C1)OCCN2Cc1nccs1.O=C(O)C(F)(F)F.
What is the InChIKey of (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HYGRRRQATSBVJH-SOIKFHLCSA-N. The full InChI is InChI=1S/C16H23N3O2S.C2HF3O2/c20-16(18-9-11-1-2-11)12-7-13-14(8-12)21-5-4-19(13)10-15-17-3-6-22-15;3-2(4,5)1(6)7/h3,6,11-14H,1-2,4-5,7-10H2,(H,18,20);(H,6,7)/t12-,13+,14+;/m0./s1.
What are the key properties of (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid?
(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 435.47 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).