N-tert-butyl-N-[2-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]thiophene-2-carboxamide

C24H26ClN3O2S — CID 93305598

IUPACN-tert-butyl-N-[2-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]thiophene-2-carboxamide
SMILESCC(C)(C)N(CC(=O)N1CCn2cccc2[C@H]1c1ccccc1Cl)C(=O)c1cccs1
InChIInChI=1S/C24H26ClN3O2S/c1-24(2,3)28(23(30)20-11-7-15-31-20)16-21(29)27-14-13-26-12-6-10-19(26)22(27)17-8-4-5-9-18(17)25/h4-12,15,22H,13-14,16H2,1-3H3/t22-/m1/s1
InChIKeyZFKLNOYWJOHCKR-JOCHJYFZSA-N
MW456.01 g/mol
LogP5.08
Rot. Bonds4

About N-tert-butyl-N-[2-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]thiophene-2-carboxamide

N-tert-butyl-N-[2-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]thiophene-2-carboxamide (PubChem CID 93305598) has the molecular formula C24H26ClN3O2S and a molecular weight of 456.01 g/mol. Its IUPAC name is N-tert-butyl-N-[2-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-N-[2-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]thiophene-2-carboxamide
PubChem CID93305598
Molecular FormulaC24H26ClN3O2S
Molecular Weight456.01 g/mol
Exact Mass455.14
IUPAC NameN-tert-butyl-N-[2-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]thiophene-2-carboxamide
SMILESCC(C)(C)N(CC(=O)N1CCn2cccc2[C@H]1c1ccccc1Cl)C(=O)c1cccs1
InChIInChI=1S/C24H26ClN3O2S/c1-24(2,3)28(23(30)20-11-7-15-31-20)16-21(29)27-14-13-26-12-6-10-19(26)22(27)17-8-4-5-9-18(17)25/h4-12,15,22H,13-14,16H2,1-3H3/t22-/m1/s1
InChIKeyZFKLNOYWJOHCKR-JOCHJYFZSA-N
XLogP5.08
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.01
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-N-[2-[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]cyclopropanecarboxamide
CID 93305367
N-tert-butyl-N-[2-[(1S)-1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3,3-dimethylbutanamide
CID 93305748
N-tert-butyl-N-[2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]benzenesulfonamide
CID 42798052
N-[2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-ethylpropanamide
CID 42814082
N-tert-butyl-N-[2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-4-fluorobenzenesulfonamide
CID 42798050
N-tert-butyl-3-fluoro-N-[2-[(1S)-1-(2-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]benzamide
CID 93305531
N-[2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-ethylfuran-2-carboxamide
CID 42813739
[1-(2-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-thiophen-2-ylmethanone
CID 42782432
1-[2-[1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-3-propylurea
CID 42813891
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CID 42813729
N-[2-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-propylthiophene-2-carboxamide
CID 3465699
2-chloro-N-[2-[1-(2-methoxyphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-N-(2-methylpropyl)benzamide
CID 42814012

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[2-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]thiophene-2-carboxamide?
The IUPAC name of N-tert-butyl-N-[2-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]thiophene-2-carboxamide (CID 93305598) is N-tert-butyl-N-[2-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-tert-butyl-N-[2-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]thiophene-2-carboxamide?
The canonical SMILES for N-tert-butyl-N-[2-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]thiophene-2-carboxamide is CC(C)(C)N(CC(=O)N1CCn2cccc2[C@H]1c1ccccc1Cl)C(=O)c1cccs1.
What is the InChIKey of N-tert-butyl-N-[2-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]thiophene-2-carboxamide?
The InChIKey is ZFKLNOYWJOHCKR-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H26ClN3O2S/c1-24(2,3)28(23(30)20-11-7-15-31-20)16-21(29)27-14-13-26-12-6-10-19(26)22(27)17-8-4-5-9-18(17)25/h4-12,15,22H,13-14,16H2,1-3H3/t22-/m1/s1.
What are the key properties of N-tert-butyl-N-[2-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]thiophene-2-carboxamide?
N-tert-butyl-N-[2-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]thiophene-2-carboxamide has a molecular weight of 456.01 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[2-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]thiophene-2-carboxamide is sourced from PubChem (CID 93305598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).