N-[2-[(1S,5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-1,3-thiazole-4-carboxamide

C22H33N3O3S — CID 124980290

IUPACN-[2-[(1S,5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)C(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCNC(=O)c4cscn4)OCC[C@@]31C2
InChIInChI=1S/C22H33N3O3S/c1-13(2)18(26)25-20-21(3,4)14-9-15-17(28-8-6-22(15,20)10-14)5-7-23-19(27)16-11-29-12-24-16/h11-15,17,20H,5-10H2,1-4H3,(H,23,27)(H,25,26)/t14-,15-,17-,20+,22-/m1/s1
InChIKeyMHRORVWOEGELCG-ZWBQXKGYSA-N
MW419.59 g/mol
LogP3.25
Rot. Bonds6

About N-[2-[(1S,5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-1,3-thiazole-4-carboxamide

N-[2-[(1S,5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 124980290) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is N-[2-[(1S,5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(1S,5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-1,3-thiazole-4-carboxamide
PubChem CID124980290
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC NameN-[2-[(1S,5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-1,3-thiazole-4-carboxamide
SMILESCC(C)C(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCNC(=O)c4cscn4)OCC[C@@]31C2
InChIInChI=1S/C22H33N3O3S/c1-13(2)18(26)25-20-21(3,4)14-9-15-17(28-8-6-22(15,20)10-14)5-7-23-19(27)16-11-29-12-24-16/h11-15,17,20H,5-10H2,1-4H3,(H,23,27)(H,25,26)/t14-,15-,17-,20+,22-/m1/s1
InChIKeyMHRORVWOEGELCG-ZWBQXKGYSA-N
XLogP3.25
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[(1S,5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(1S,5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-1,3-thiazole-4-carboxamide (CID 124980290) is N-[2-[(1S,5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[(1S,5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(1S,5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-1,3-thiazole-4-carboxamide is CC(C)C(=O)N[C@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](CCNC(=O)c4cscn4)OCC[C@@]31C2.
What is the InChIKey of N-[2-[(1S,5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is MHRORVWOEGELCG-ZWBQXKGYSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-13(2)18(26)25-20-21(3,4)14-9-15-17(28-8-6-22(15,20)10-14)5-7-23-19(27)16-11-29-12-24-16/h11-15,17,20H,5-10H2,1-4H3,(H,23,27)(H,25,26)/t14-,15-,17-,20+,22-/m1/s1.
What are the key properties of N-[2-[(1S,5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-1,3-thiazole-4-carboxamide?
N-[2-[(1S,5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 419.59 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,5R,6S,8R,10S)-9,9-dimethyl-10-(2-methylpropanoylamino)-4-oxatricyclo[6.2.1.01,6]undecan-5-yl]ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 124980290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).