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

C24H33N7O2S — CID 26763073

IUPAC3-[(4R,7S,8aS)-1-oxo-7-[(4-pyrazol-1-ylphenyl)carbamothioylamino]-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(=S)Nc3ccc(-n4cccn4)cc3)CN12
InChIInChI=1S/C24H33N7O2S/c1-3-29(4-2)22(32)11-10-20-15-25-23(33)21-14-18(16-30(20)21)28-24(34)27-17-6-8-19(9-7-17)31-13-5-12-26-31/h5-9,12-13,18,20-21H,3-4,10-11,14-16H2,1-2H3,(H,25,33)(H2,27,28,34)/t18-,20+,21-/m0/s1
InChIKeyIDFIHMLOAPITRU-TYPHKJRUSA-N
MW483.64 g/mol
LogP1.75
Rot. Bonds8

About 3-[(4R,7S,8aS)-1-oxo-7-[(4-pyrazol-1-ylphenyl)carbamothioylamino]-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-[(4-pyrazol-1-ylphenyl)carbamothioylamino]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide (PubChem CID 26763073) has the molecular formula C24H33N7O2S and a molecular weight of 483.64 g/mol. Its IUPAC name is 3-[(4R,7S,8aS)-1-oxo-7-[(4-pyrazol-1-ylphenyl)carbamothioylamino]-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-[(4-pyrazol-1-ylphenyl)carbamothioylamino]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
PubChem CID26763073
Molecular FormulaC24H33N7O2S
Molecular Weight483.64 g/mol
Exact Mass483.24
IUPAC Name3-[(4R,7S,8aS)-1-oxo-7-[(4-pyrazol-1-ylphenyl)carbamothioylamino]-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(=S)Nc3ccc(-n4cccn4)cc3)CN12
InChIInChI=1S/C24H33N7O2S/c1-3-29(4-2)22(32)11-10-20-15-25-23(33)21-14-18(16-30(20)21)28-24(34)27-17-6-8-19(9-7-17)31-13-5-12-26-31/h5-9,12-13,18,20-21H,3-4,10-11,14-16H2,1-2H3,(H,25,33)(H2,27,28,34)/t18-,20+,21-/m0/s1
InChIKeyIDFIHMLOAPITRU-TYPHKJRUSA-N
XLogP1.75
TPSA94.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.64
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-3-[7-[(4-methoxyphenyl)carbamothioylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]propanamide
CID 74509107
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]-3-fluorobenzamide
CID 25339260
3-[(4R,7S,8aS)-7-[(4-chlorophenyl)carbamothioylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide
CID 26762104
3-[(4R,7S,8aS)-1-oxo-7-(phenylcarbamothioylamino)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-prop-2-ynylpropanamide
CID 26762890
1-[(4R,7S,8aS)-1-oxo-4-(3-oxo-3-piperidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chlorophenyl)thiourea
CID 26762979
3-[(4S,7S,8aR)-7-[[5-(hydroxymethyl)furan-2-yl]methylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide
CID 163171993
1-[(4R,7R,8aS)-1-oxo-4-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-phenylurea
CID 163138905
3-[7-(cyclopropylcarbamothioylamino)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-propan-2-ylpropanamide
CID 74508603
N-[4-(3-anilino-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzamide
CID 74508858
1-(2-methoxyethyl)-3-[1-oxo-4-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]thiourea
CID 74508904
1-[(4R,7R,8aS)-4-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(2-methoxyethyl)thiourea
CID 162959777
1-ethyl-1-[(1-methylpyrrolidin-3-yl)methyl]-3-(4-pyrazol-1-ylphenyl)urea
CID 91837463

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7S,8aS)-1-oxo-7-[(4-pyrazol-1-ylphenyl)carbamothioylamino]-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-[(4-pyrazol-1-ylphenyl)carbamothioylamino]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide (CID 26763073) is 3-[(4R,7S,8aS)-1-oxo-7-[(4-pyrazol-1-ylphenyl)carbamothioylamino]-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-[(4-pyrazol-1-ylphenyl)carbamothioylamino]-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-[(4-pyrazol-1-ylphenyl)carbamothioylamino]-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(=S)Nc3ccc(-n4cccn4)cc3)CN12.
What is the InChIKey of 3-[(4R,7S,8aS)-1-oxo-7-[(4-pyrazol-1-ylphenyl)carbamothioylamino]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide?
The InChIKey is IDFIHMLOAPITRU-TYPHKJRUSA-N. The full InChI is InChI=1S/C24H33N7O2S/c1-3-29(4-2)22(32)11-10-20-15-25-23(33)21-14-18(16-30(20)21)28-24(34)27-17-6-8-19(9-7-17)31-13-5-12-26-31/h5-9,12-13,18,20-21H,3-4,10-11,14-16H2,1-2H3,(H,25,33)(H2,27,28,34)/t18-,20+,21-/m0/s1.
What are the key properties of 3-[(4R,7S,8aS)-1-oxo-7-[(4-pyrazol-1-ylphenyl)carbamothioylamino]-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-[(4-pyrazol-1-ylphenyl)carbamothioylamino]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide has a molecular weight of 483.64 g/mol, XLogP of 1.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R,7S,8aS)-1-oxo-7-[(4-pyrazol-1-ylphenyl)carbamothioylamino]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N,N-diethylpropanamide is sourced from PubChem (CID 26763073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).