[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone

C17H21N5OS — CID 110138959

IUPAC[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2C[C@H]3CC[C@@H](Nc4cnccn4)[C@H]3C2)s1
InChIInChI=1S/C17H21N5OS/c1-10-16(24-11(2)20-10)17(23)22-8-12-3-4-14(13(12)9-22)21-15-7-18-5-6-19-15/h5-7,12-14H,3-4,8-9H2,1-2H3,(H,19,21)/t12-,13+,14-/m1/s1
InChIKeyHRRQYCKPSXFKDU-HZSPNIEDSA-N
MW343.46 g/mol
LogP2.51
Rot. Bonds3

About [(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone

[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone (PubChem CID 110138959) has the molecular formula C17H21N5OS and a molecular weight of 343.46 g/mol. Its IUPAC name is [(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
PubChem CID110138959
Molecular FormulaC17H21N5OS
Molecular Weight343.46 g/mol
Exact Mass343.15
IUPAC Name[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(C)c(C(=O)N2C[C@H]3CC[C@@H](Nc4cnccn4)[C@H]3C2)s1
InChIInChI=1S/C17H21N5OS/c1-10-16(24-11(2)20-10)17(23)22-8-12-3-4-14(13(12)9-22)21-15-7-18-5-6-19-15/h5-7,12-14H,3-4,8-9H2,1-2H3,(H,19,21)/t12-,13+,14-/m1/s1
InChIKeyHRRQYCKPSXFKDU-HZSPNIEDSA-N
XLogP2.51
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone (CID 110138959) is [(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is Cc1nc(C)c(C(=O)N2C[C@H]3CC[C@@H](Nc4cnccn4)[C@H]3C2)s1.
What is the InChIKey of [(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
The InChIKey is HRRQYCKPSXFKDU-HZSPNIEDSA-N. The full InChI is InChI=1S/C17H21N5OS/c1-10-16(24-11(2)20-10)17(23)22-8-12-3-4-14(13(12)9-22)21-15-7-18-5-6-19-15/h5-7,12-14H,3-4,8-9H2,1-2H3,(H,19,21)/t12-,13+,14-/m1/s1.
What are the key properties of [(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone?
[(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone has a molecular weight of 343.46 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-4-(pyrazin-2-ylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 110138959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).