(3R,7aR)-7a-methyl-3-[(4R)-4-propan-2-ylazepane-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one

C17H28N2O2S — CID 124834381

IUPAC(3R,7aR)-7a-methyl-3-[(4R)-4-propan-2-ylazepane-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESCC(C)[C@@H]1CCCN(C(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)CC1
InChIInChI=1S/C17H28N2O2S/c1-12(2)13-5-4-9-18(10-7-13)16(21)14-11-22-17(3)8-6-15(20)19(14)17/h12-14H,4-11H2,1-3H3/t13-,14+,17-/m1/s1
InChIKeyRRDCXPVIBAYKCQ-JKIFEVAISA-N
MW324.49 g/mol
LogP2.73
Rot. Bonds2

About (3R,7aR)-7a-methyl-3-[(4R)-4-propan-2-ylazepane-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one

(3R,7aR)-7a-methyl-3-[(4R)-4-propan-2-ylazepane-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (PubChem CID 124834381) has the molecular formula C17H28N2O2S and a molecular weight of 324.49 g/mol. Its IUPAC name is (3R,7aR)-7a-methyl-3-[(4R)-4-propan-2-ylazepane-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.

Molecular Properties

Compound Name(3R,7aR)-7a-methyl-3-[(4R)-4-propan-2-ylazepane-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
PubChem CID124834381
Molecular FormulaC17H28N2O2S
Molecular Weight324.49 g/mol
Exact Mass324.19
IUPAC Name(3R,7aR)-7a-methyl-3-[(4R)-4-propan-2-ylazepane-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one
SMILESCC(C)[C@@H]1CCCN(C(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)CC1
InChIInChI=1S/C17H28N2O2S/c1-12(2)13-5-4-9-18(10-7-13)16(21)14-11-22-17(3)8-6-15(20)19(14)17/h12-14H,4-11H2,1-3H3/t13-,14+,17-/m1/s1
InChIKeyRRDCXPVIBAYKCQ-JKIFEVAISA-N
XLogP2.73
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.49
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,7aR)-7a-methyl-3-[(4R)-4-propan-2-ylazepane-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The IUPAC name of (3R,7aR)-7a-methyl-3-[(4R)-4-propan-2-ylazepane-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one (CID 124834381) is (3R,7aR)-7a-methyl-3-[(4R)-4-propan-2-ylazepane-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one.
What is the SMILES notation for (3R,7aR)-7a-methyl-3-[(4R)-4-propan-2-ylazepane-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The canonical SMILES for (3R,7aR)-7a-methyl-3-[(4R)-4-propan-2-ylazepane-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is CC(C)[C@@H]1CCCN(C(=O)[C@@H]2CS[C@]3(C)CCC(=O)N23)CC1.
What is the InChIKey of (3R,7aR)-7a-methyl-3-[(4R)-4-propan-2-ylazepane-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
The InChIKey is RRDCXPVIBAYKCQ-JKIFEVAISA-N. The full InChI is InChI=1S/C17H28N2O2S/c1-12(2)13-5-4-9-18(10-7-13)16(21)14-11-22-17(3)8-6-15(20)19(14)17/h12-14H,4-11H2,1-3H3/t13-,14+,17-/m1/s1.
What are the key properties of (3R,7aR)-7a-methyl-3-[(4R)-4-propan-2-ylazepane-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one?
(3R,7aR)-7a-methyl-3-[(4R)-4-propan-2-ylazepane-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one has a molecular weight of 324.49 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aR)-7a-methyl-3-[(4R)-4-propan-2-ylazepane-1-carbonyl]-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one is sourced from PubChem (CID 124834381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).