N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-propan-2-yl-1,3-thiazole-4-carboxamide

C15H22N2OS — CID 70745109

IUPACN-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)c1nc(C(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)cs1
InChIInChI=1S/C15H22N2OS/c1-9(2)15-17-13(8-19-15)14(18)16-12-7-6-10-4-3-5-11(10)12/h8-12H,3-7H2,1-2H3,(H,16,18)/t10-,11-,12-/m0/s1
InChIKeyXGTAAXPHOFWOCZ-SRVKXCTJSA-N
MW278.42 g/mol
LogP3.58
Rot. Bonds3

About N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-propan-2-yl-1,3-thiazole-4-carboxamide

N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 70745109) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID70745109
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC NameN-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCC(C)c1nc(C(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)cs1
InChIInChI=1S/C15H22N2OS/c1-9(2)15-17-13(8-19-15)14(18)16-12-7-6-10-4-3-5-11(10)12/h8-12H,3-7H2,1-2H3,(H,16,18)/t10-,11-,12-/m0/s1
InChIKeyXGTAAXPHOFWOCZ-SRVKXCTJSA-N
XLogP3.58
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-propan-2-yl-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-propan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-propan-2-yl-1,3-thiazole-4-carboxamide (CID 70745109) is N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-propan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-propan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-propan-2-yl-1,3-thiazole-4-carboxamide is CC(C)c1nc(C(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)cs1.
What is the InChIKey of N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is XGTAAXPHOFWOCZ-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-9(2)15-17-13(8-19-15)14(18)16-12-7-6-10-4-3-5-11(10)12/h8-12H,3-7H2,1-2H3,(H,16,18)/t10-,11-,12-/m0/s1.
What are the key properties of N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-propan-2-yl-1,3-thiazole-4-carboxamide?
N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 278.42 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]-2-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 70745109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).