3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide

C19H29N5O3S — CID 26763048

IUPAC3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccsc3)CN12
InChIInChI=1S/C19H29N5O3S/c1-3-23(4-2)17(25)6-5-15-10-20-18(26)16-9-14(11-24(15)16)22-19(27)21-13-7-8-28-12-13/h7-8,12,14-16H,3-6,9-11H2,1-2H3,(H,20,26)(H2,21,22,27)/t14-,15+,16-/m0/s1
InChIKeyNNFAQZHCEKLUDF-XHSDSOJGSA-N
MW407.54 g/mol
LogP1.46
Rot. Bonds7

About 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide

3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide (PubChem CID 26763048) has the molecular formula C19H29N5O3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
PubChem CID26763048
Molecular FormulaC19H29N5O3S
Molecular Weight407.54 g/mol
Exact Mass407.20
IUPAC Name3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccsc3)CN12
InChIInChI=1S/C19H29N5O3S/c1-3-23(4-2)17(25)6-5-15-10-20-18(26)16-9-14(11-24(15)16)22-19(27)21-13-7-8-28-12-13/h7-8,12,14-16H,3-6,9-11H2,1-2H3,(H,20,26)(H2,21,22,27)/t14-,15+,16-/m0/s1
InChIKeyNNFAQZHCEKLUDF-XHSDSOJGSA-N
XLogP1.46
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide?
The IUPAC name of 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide (CID 26763048) is 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide.
What is the SMILES notation for 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide?
The canonical SMILES for 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide is CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)Nc3ccsc3)CN12.
What is the InChIKey of 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide?
The InChIKey is NNFAQZHCEKLUDF-XHSDSOJGSA-N. The full InChI is InChI=1S/C19H29N5O3S/c1-3-23(4-2)17(25)6-5-15-10-20-18(26)16-9-14(11-24(15)16)22-19(27)21-13-7-8-28-12-13/h7-8,12,14-16H,3-6,9-11H2,1-2H3,(H,20,26)(H2,21,22,27)/t14-,15+,16-/m0/s1.
What are the key properties of 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide?
3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide has a molecular weight of 407.54 g/mol, XLogP of 1.46, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,7S,8aS)-1-oxo-7-(thiophen-3-ylcarbamoylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide is sourced from PubChem (CID 26763048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).