2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole

C18H25N5S — CID 98777389

IUPAC2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole
SMILESc1cnn(C[C@@H]2C[C@@H]3CN(CC4CC4)CC[C@@H]3N2c2nccs2)c1
InChIInChI=1S/C18H25N5S/c1-5-20-22(7-1)13-16-10-15-12-21(11-14-2-3-14)8-4-17(15)23(16)18-19-6-9-24-18/h1,5-7,9,14-17H,2-4,8,10-13H2/t15-,16+,17+/m1/s1
InChIKeyIEQSDFAELFINND-IKGGRYGDSA-N
MW343.50 g/mol
LogP2.72
Rot. Bonds5

About 2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole

2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole (PubChem CID 98777389) has the molecular formula C18H25N5S and a molecular weight of 343.50 g/mol. Its IUPAC name is 2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole
PubChem CID98777389
Molecular FormulaC18H25N5S
Molecular Weight343.50 g/mol
Exact Mass343.18
IUPAC Name2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole
SMILESc1cnn(C[C@@H]2C[C@@H]3CN(CC4CC4)CC[C@@H]3N2c2nccs2)c1
InChIInChI=1S/C18H25N5S/c1-5-20-22(7-1)13-16-10-15-12-21(11-14-2-3-14)8-4-17(15)23(16)18-19-6-9-24-18/h1,5-7,9,14-17H,2-4,8,10-13H2/t15-,16+,17+/m1/s1
InChIKeyIEQSDFAELFINND-IKGGRYGDSA-N
XLogP2.72
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole?
The IUPAC name of 2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole (CID 98777389) is 2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole.
What is the SMILES notation for 2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole?
The canonical SMILES for 2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole is c1cnn(C[C@@H]2C[C@@H]3CN(CC4CC4)CC[C@@H]3N2c2nccs2)c1.
What is the InChIKey of 2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole?
The InChIKey is IEQSDFAELFINND-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H25N5S/c1-5-20-22(7-1)13-16-10-15-12-21(11-14-2-3-14)8-4-17(15)23(16)18-19-6-9-24-18/h1,5-7,9,14-17H,2-4,8,10-13H2/t15-,16+,17+/m1/s1.
What are the key properties of 2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole?
2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole has a molecular weight of 343.50 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aR,7aS)-5-(cyclopropylmethyl)-2-(pyrazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-1,3-thiazole is sourced from PubChem (CID 98777389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).