N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-4-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid

C27H33N3O6S — CID 67860314

IUPACN-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-4-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid
SMILESCSc1cc(C(=O)NC[C@@H]2CCCN2Cc2ccccc2)c2c(c1)N(C)CCO2.O=C(O)C=CC(=O)O
InChIInChI=1S/C23H29N3O2S.C4H4O4/c1-25-11-12-28-22-20(13-19(29-2)14-21(22)25)23(27)24-15-18-9-6-10-26(18)16-17-7-4-3-5-8-17;5-3(6)1-2-4(7)8/h3-5,7-8,13-14,18H,6,9-12,15-16H2,1-2H3,(H,24,27);1-2H,(H,5,6)(H,7,8)/t18-;/m0./s1
InChIKeyCETIREBBHZGEAI-FERBBOLQSA-N
MW527.64 g/mol
LogP3.34
Rot. Bonds8

About N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-4-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid

N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-4-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid (PubChem CID 67860314) has the molecular formula C27H33N3O6S and a molecular weight of 527.64 g/mol. Its IUPAC name is N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-4-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid.

Molecular Properties

Compound NameN-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-4-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid
PubChem CID67860314
Molecular FormulaC27H33N3O6S
Molecular Weight527.64 g/mol
Exact Mass527.21
IUPAC NameN-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-4-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid
SMILESCSc1cc(C(=O)NC[C@@H]2CCCN2Cc2ccccc2)c2c(c1)N(C)CCO2.O=C(O)C=CC(=O)O
InChIInChI=1S/C23H29N3O2S.C4H4O4/c1-25-11-12-28-22-20(13-19(29-2)14-21(22)25)23(27)24-15-18-9-6-10-26(18)16-17-7-4-3-5-8-17;5-3(6)1-2-4(7)8/h3-5,7-8,13-14,18H,6,9-12,15-16H2,1-2H3,(H,24,27);1-2H,(H,5,6)(H,7,8)/t18-;/m0./s1
InChIKeyCETIREBBHZGEAI-FERBBOLQSA-N
XLogP3.34
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-4-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid?
The IUPAC name of N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-4-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid (CID 67860314) is N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-4-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid.
What is the SMILES notation for N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-4-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid?
The canonical SMILES for N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-4-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid is CSc1cc(C(=O)NC[C@@H]2CCCN2Cc2ccccc2)c2c(c1)N(C)CCO2.O=C(O)C=CC(=O)O.
What is the InChIKey of N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-4-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid?
The InChIKey is CETIREBBHZGEAI-FERBBOLQSA-N. The full InChI is InChI=1S/C23H29N3O2S.C4H4O4/c1-25-11-12-28-22-20(13-19(29-2)14-21(22)25)23(27)24-15-18-9-6-10-26(18)16-17-7-4-3-5-8-17;5-3(6)1-2-4(7)8/h3-5,7-8,13-14,18H,6,9-12,15-16H2,1-2H3,(H,24,27);1-2H,(H,5,6)(H,7,8)/t18-;/m0./s1.
What are the key properties of N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-4-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid?
N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-4-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid has a molecular weight of 527.64 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S)-1-benzylpyrrolidin-2-yl]methyl]-4-methyl-6-methylsulfanyl-2,3-dihydro-1,4-benzoxazine-8-carboxamide;but-2-enedioic acid is sourced from PubChem (CID 67860314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).