N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide

C16H22N4O3S — CID 56856841

IUPACN-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide
SMILESNCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cccs3)CN2C1=O
InChIInChI=1S/C16H22N4O3S/c17-6-2-1-4-11-16(23)20-9-10(8-12(20)14(21)19-11)18-15(22)13-5-3-7-24-13/h3,5,7,10-12H,1-2,4,6,8-9,17H2,(H,18,22)(H,19,21)/t10-,11-,12-/m0/s1
InChIKeyCTPDDKRENKFYPV-SRVKXCTJSA-N
MW350.44 g/mol
LogP0.07
Rot. Bonds6

About N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide

N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide (PubChem CID 56856841) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide
PubChem CID56856841
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC NameN-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide
SMILESNCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cccs3)CN2C1=O
InChIInChI=1S/C16H22N4O3S/c17-6-2-1-4-11-16(23)20-9-10(8-12(20)14(21)19-11)18-15(22)13-5-3-7-24-13/h3,5,7,10-12H,1-2,4,6,8-9,17H2,(H,18,22)(H,19,21)/t10-,11-,12-/m0/s1
InChIKeyCTPDDKRENKFYPV-SRVKXCTJSA-N
XLogP0.07
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide with MolForge

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Related Compounds

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ethyl (1R,5S)-3-[2-(thiophene-2-carbonylamino)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
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Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide (CID 56856841) is N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide is NCCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cccs3)CN2C1=O.
What is the InChIKey of N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide?
The InChIKey is CTPDDKRENKFYPV-SRVKXCTJSA-N. The full InChI is InChI=1S/C16H22N4O3S/c17-6-2-1-4-11-16(23)20-9-10(8-12(20)14(21)19-11)18-15(22)13-5-3-7-24-13/h3,5,7,10-12H,1-2,4,6,8-9,17H2,(H,18,22)(H,19,21)/t10-,11-,12-/m0/s1.
What are the key properties of N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide?
N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide has a molecular weight of 350.44 g/mol, XLogP of 0.07, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8aS)-3-(4-aminobutyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide is sourced from PubChem (CID 56856841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).