N-[(1R)-1-(5-chlorothiophen-2-yl)propyl]-6-(2-methylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide

C21H26ClN3O3S — CID 126514499

IUPACN-[(1R)-1-(5-chlorothiophen-2-yl)propyl]-6-(2-methylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
SMILESCC[C@@H](NC(=O)c1cc(C(=O)N2CCCC2C)n2c1COCC2)c1ccc(Cl)s1
InChIInChI=1S/C21H26ClN3O3S/c1-3-15(18-6-7-19(22)29-18)23-20(26)14-11-16(25-9-10-28-12-17(14)25)21(27)24-8-4-5-13(24)2/h6-7,11,13,15H,3-5,8-10,12H2,1-2H3,(H,23,26)/t13?,15-/m1/s1
InChIKeyPOUKCXLAUORRHL-AWKYBWMHSA-N
MW435.98 g/mol
LogP4.24
Rot. Bonds5

About N-[(1R)-1-(5-chlorothiophen-2-yl)propyl]-6-(2-methylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide

N-[(1R)-1-(5-chlorothiophen-2-yl)propyl]-6-(2-methylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide (PubChem CID 126514499) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is N-[(1R)-1-(5-chlorothiophen-2-yl)propyl]-6-(2-methylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(5-chlorothiophen-2-yl)propyl]-6-(2-methylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
PubChem CID126514499
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC NameN-[(1R)-1-(5-chlorothiophen-2-yl)propyl]-6-(2-methylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide
SMILESCC[C@@H](NC(=O)c1cc(C(=O)N2CCCC2C)n2c1COCC2)c1ccc(Cl)s1
InChIInChI=1S/C21H26ClN3O3S/c1-3-15(18-6-7-19(22)29-18)23-20(26)14-11-16(25-9-10-28-12-17(14)25)21(27)24-8-4-5-13(24)2/h6-7,11,13,15H,3-5,8-10,12H2,1-2H3,(H,23,26)/t13?,15-/m1/s1
InChIKeyPOUKCXLAUORRHL-AWKYBWMHSA-N
XLogP4.24
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R)-1-(5-chlorothiophen-2-yl)propyl]-6-(2-methylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-chlorothiophen-2-yl)propyl]-6-(2-methylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide?
The IUPAC name of N-[(1R)-1-(5-chlorothiophen-2-yl)propyl]-6-(2-methylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide (CID 126514499) is N-[(1R)-1-(5-chlorothiophen-2-yl)propyl]-6-(2-methylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide.
What is the SMILES notation for N-[(1R)-1-(5-chlorothiophen-2-yl)propyl]-6-(2-methylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide?
The canonical SMILES for N-[(1R)-1-(5-chlorothiophen-2-yl)propyl]-6-(2-methylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide is CC[C@@H](NC(=O)c1cc(C(=O)N2CCCC2C)n2c1COCC2)c1ccc(Cl)s1.
What is the InChIKey of N-[(1R)-1-(5-chlorothiophen-2-yl)propyl]-6-(2-methylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide?
The InChIKey is POUKCXLAUORRHL-AWKYBWMHSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-3-15(18-6-7-19(22)29-18)23-20(26)14-11-16(25-9-10-28-12-17(14)25)21(27)24-8-4-5-13(24)2/h6-7,11,13,15H,3-5,8-10,12H2,1-2H3,(H,23,26)/t13?,15-/m1/s1.
What are the key properties of N-[(1R)-1-(5-chlorothiophen-2-yl)propyl]-6-(2-methylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide?
N-[(1R)-1-(5-chlorothiophen-2-yl)propyl]-6-(2-methylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide has a molecular weight of 435.98 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5-chlorothiophen-2-yl)propyl]-6-(2-methylpyrrolidine-1-carbonyl)-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carboxamide is sourced from PubChem (CID 126514499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).