(2R)-N-(4-carbamoylphenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide

C26H28N6O3S — CID 56597594

IUPAC(2R)-N-(4-carbamoylphenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
SMILESCN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)Nc4ccc(C(N)=O)cc4)c3)sc2C1
InChIInChI=1S/C26H28N6O3S/c1-31-13-11-20-22(15-31)36-25(29-20)30-24(34)18-5-2-4-17(14-18)21-6-3-12-32(21)26(35)28-19-9-7-16(8-10-19)23(27)33/h2,4-5,7-10,14,21H,3,6,11-13,15H2,1H3,(H2,27,33)(H,28,35)(H,29,30,34)/t21-/m1/s1
InChIKeyQPRQAMJAZOKYBP-OAQYLSRUSA-N
MW504.62 g/mol
LogP3.85
Rot. Bonds5

About (2R)-N-(4-carbamoylphenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide

(2R)-N-(4-carbamoylphenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 56597594) has the molecular formula C26H28N6O3S and a molecular weight of 504.62 g/mol. Its IUPAC name is (2R)-N-(4-carbamoylphenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(4-carbamoylphenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID56597594
Molecular FormulaC26H28N6O3S
Molecular Weight504.62 g/mol
Exact Mass504.19
IUPAC Name(2R)-N-(4-carbamoylphenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide
SMILESCN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)Nc4ccc(C(N)=O)cc4)c3)sc2C1
InChIInChI=1S/C26H28N6O3S/c1-31-13-11-20-22(15-31)36-25(29-20)30-24(34)18-5-2-4-17(14-18)21-6-3-12-32(21)26(35)28-19-9-7-16(8-10-19)23(27)33/h2,4-5,7-10,14,21H,3,6,11-13,15H2,1H3,(H2,27,33)(H,28,35)(H,29,30,34)/t21-/m1/s1
InChIKeyQPRQAMJAZOKYBP-OAQYLSRUSA-N
XLogP3.85
TPSA120.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-carbamoylphenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-(4-carbamoylphenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide (CID 56597594) is (2R)-N-(4-carbamoylphenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-(4-carbamoylphenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-(4-carbamoylphenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide is CN1CCc2nc(NC(=O)c3cccc([C@H]4CCCN4C(=O)Nc4ccc(C(N)=O)cc4)c3)sc2C1.
What is the InChIKey of (2R)-N-(4-carbamoylphenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is QPRQAMJAZOKYBP-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H28N6O3S/c1-31-13-11-20-22(15-31)36-25(29-20)30-24(34)18-5-2-4-17(14-18)21-6-3-12-32(21)26(35)28-19-9-7-16(8-10-19)23(27)33/h2,4-5,7-10,14,21H,3,6,11-13,15H2,1H3,(H2,27,33)(H,28,35)(H,29,30,34)/t21-/m1/s1.
What are the key properties of (2R)-N-(4-carbamoylphenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide?
(2R)-N-(4-carbamoylphenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 504.62 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-carbamoylphenyl)-2-[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 56597594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).