N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide

C19H28N4O3S — CID 25339256

IUPACN-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide
SMILESCCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3cccs3)CN12
InChIInChI=1S/C19H28N4O3S/c1-3-22(4-2)17(24)8-7-14-11-20-18(25)15-10-13(12-23(14)15)21-19(26)16-6-5-9-27-16/h5-6,9,13-15H,3-4,7-8,10-12H2,1-2H3,(H,20,25)(H,21,26)/t13-,14+,15-/m0/s1
InChIKeyMSZHFCCHGONPLJ-ZNMIVQPWSA-N
MW392.53 g/mol
LogP1.07
Rot. Bonds7

About N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide

N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide (PubChem CID 25339256) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide
PubChem CID25339256
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC NameN-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide
SMILESCCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3cccs3)CN12
InChIInChI=1S/C19H28N4O3S/c1-3-22(4-2)17(24)8-7-14-11-20-18(25)15-10-13(12-23(14)15)21-19(26)16-6-5-9-27-16/h5-6,9,13-15H,3-4,7-8,10-12H2,1-2H3,(H,20,25)(H,21,26)/t13-,14+,15-/m0/s1
InChIKeyMSZHFCCHGONPLJ-ZNMIVQPWSA-N
XLogP1.07
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide (CID 25339256) is N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide is CCN(CC)C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)c3cccs3)CN12.
What is the InChIKey of N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide?
The InChIKey is MSZHFCCHGONPLJ-ZNMIVQPWSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-3-22(4-2)17(24)8-7-14-11-20-18(25)15-10-13(12-23(14)15)21-19(26)16-6-5-9-27-16/h5-6,9,13-15H,3-4,7-8,10-12H2,1-2H3,(H,20,25)(H,21,26)/t13-,14+,15-/m0/s1.
What are the key properties of N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide?
N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide has a molecular weight of 392.53 g/mol, XLogP of 1.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,7S,8aS)-4-[3-(diethylamino)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide is sourced from PubChem (CID 25339256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).