(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-(thiadiazol-4-yl)methanone

C12H17N3OS — CID 128539513

IUPAC(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-(thiadiazol-4-yl)methanone
SMILESCC1(C)CN(C(=O)c2csnn2)C2CCCC21
InChIInChI=1S/C12H17N3OS/c1-12(2)7-15(10-5-3-4-8(10)12)11(16)9-6-17-14-13-9/h6,8,10H,3-5,7H2,1-2H3
InChIKeySXUFUMNDIHVNHQ-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.19
Rot. Bonds1

About (3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-(thiadiazol-4-yl)methanone

(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-(thiadiazol-4-yl)methanone (PubChem CID 128539513) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is (3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-(thiadiazol-4-yl)methanone.

Molecular Properties

Compound Name(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-(thiadiazol-4-yl)methanone
PubChem CID128539513
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-(thiadiazol-4-yl)methanone
SMILESCC1(C)CN(C(=O)c2csnn2)C2CCCC21
InChIInChI=1S/C12H17N3OS/c1-12(2)7-15(10-5-3-4-8(10)12)11(16)9-6-17-14-13-9/h6,8,10H,3-5,7H2,1-2H3
InChIKeySXUFUMNDIHVNHQ-UHFFFAOYSA-N
XLogP2.19
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-(thiadiazol-4-yl)methanone?
The IUPAC name of (3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-(thiadiazol-4-yl)methanone (CID 128539513) is (3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-(thiadiazol-4-yl)methanone.
What is the SMILES notation for (3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-(thiadiazol-4-yl)methanone?
The canonical SMILES for (3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-(thiadiazol-4-yl)methanone is CC1(C)CN(C(=O)c2csnn2)C2CCCC21.
What is the InChIKey of (3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-(thiadiazol-4-yl)methanone?
The InChIKey is SXUFUMNDIHVNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c1-12(2)7-15(10-5-3-4-8(10)12)11(16)9-6-17-14-13-9/h6,8,10H,3-5,7H2,1-2H3.
What are the key properties of (3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-(thiadiazol-4-yl)methanone?
(3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-(thiadiazol-4-yl)methanone has a molecular weight of 251.35 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-1-yl)-(thiadiazol-4-yl)methanone is sourced from PubChem (CID 128539513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).