2-methyl-N-[3-[(1R)-1-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]ethyl]cyclobutyl]-1,3-thiazole-4-carboxamide

C29H33N5O3S2 — CID 156561872

IUPAC2-methyl-N-[3-[(1R)-1-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]ethyl]cyclobutyl]-1,3-thiazole-4-carboxamide
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CC(NC(=O)c3csc(C)n3)C2)c2ccccc12
InChIInChI=1S/C29H33N5O3S2/c1-15-10-25(38-5)22(27(35)31-15)13-30-29(37)26-17(3)34(24-9-7-6-8-21(24)26)16(2)19-11-20(12-19)33-28(36)23-14-39-18(4)32-23/h6-10,14,16,19-20H,11-13H2,1-5H3,(H,30,37)(H,31,35)(H,33,36)/t16-,19?,20?/m1/s1
InChIKeyCREBFFHUWBEULT-PBPGXSGUSA-N
MW563.75 g/mol
LogP5.13
Rot. Bonds8

About 2-methyl-N-[3-[(1R)-1-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]ethyl]cyclobutyl]-1,3-thiazole-4-carboxamide

2-methyl-N-[3-[(1R)-1-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]ethyl]cyclobutyl]-1,3-thiazole-4-carboxamide (PubChem CID 156561872) has the molecular formula C29H33N5O3S2 and a molecular weight of 563.75 g/mol. Its IUPAC name is 2-methyl-N-[3-[(1R)-1-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]ethyl]cyclobutyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[3-[(1R)-1-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]ethyl]cyclobutyl]-1,3-thiazole-4-carboxamide
PubChem CID156561872
Molecular FormulaC29H33N5O3S2
Molecular Weight563.75 g/mol
Exact Mass563.20
IUPAC Name2-methyl-N-[3-[(1R)-1-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]ethyl]cyclobutyl]-1,3-thiazole-4-carboxamide
SMILESCSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CC(NC(=O)c3csc(C)n3)C2)c2ccccc12
InChIInChI=1S/C29H33N5O3S2/c1-15-10-25(38-5)22(27(35)31-15)13-30-29(37)26-17(3)34(24-9-7-6-8-21(24)26)16(2)19-11-20(12-19)33-28(36)23-14-39-18(4)32-23/h6-10,14,16,19-20H,11-13H2,1-5H3,(H,30,37)(H,31,35)(H,33,36)/t16-,19?,20?/m1/s1
InChIKeyCREBFFHUWBEULT-PBPGXSGUSA-N
XLogP5.13
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.75
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[(1R)-1-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]ethyl]cyclobutyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-methyl-N-[3-[(1R)-1-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]ethyl]cyclobutyl]-1,3-thiazole-4-carboxamide (CID 156561872) is 2-methyl-N-[3-[(1R)-1-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]ethyl]cyclobutyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-methyl-N-[3-[(1R)-1-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]ethyl]cyclobutyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-methyl-N-[3-[(1R)-1-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]ethyl]cyclobutyl]-1,3-thiazole-4-carboxamide is CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CC(NC(=O)c3csc(C)n3)C2)c2ccccc12.
What is the InChIKey of 2-methyl-N-[3-[(1R)-1-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]ethyl]cyclobutyl]-1,3-thiazole-4-carboxamide?
The InChIKey is CREBFFHUWBEULT-PBPGXSGUSA-N. The full InChI is InChI=1S/C29H33N5O3S2/c1-15-10-25(38-5)22(27(35)31-15)13-30-29(37)26-17(3)34(24-9-7-6-8-21(24)26)16(2)19-11-20(12-19)33-28(36)23-14-39-18(4)32-23/h6-10,14,16,19-20H,11-13H2,1-5H3,(H,30,37)(H,31,35)(H,33,36)/t16-,19?,20?/m1/s1.
What are the key properties of 2-methyl-N-[3-[(1R)-1-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]ethyl]cyclobutyl]-1,3-thiazole-4-carboxamide?
2-methyl-N-[3-[(1R)-1-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]ethyl]cyclobutyl]-1,3-thiazole-4-carboxamide has a molecular weight of 563.75 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[(1R)-1-[2-methyl-3-[(6-methyl-4-methylsulfanyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]indol-1-yl]ethyl]cyclobutyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 156561872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).