2,4-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-5-carboxamide

C28H34N6O4S — CID 44578034

IUPAC2,4-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-5-carboxamide
SMILESCc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3sc(C)nc3C)ccc2o1
InChIInChI=1S/C28H34N6O4S/c1-17-14-20-15-21(9-10-23(20)38-17)30-28(32-26(36)25-18(2)29-19(3)39-25)31-22-8-4-5-13-34(27(22)37)16-24(35)33-11-6-7-12-33/h9-10,14-15,22H,4-8,11-13,16H2,1-3H3,(H2,30,31,32,36)/t22-/m0/s1
InChIKeyUNCBWZKLGFAFHA-QFIPXVFZSA-N
MW550.69 g/mol
LogP4.02
Rot. Bonds5

About 2,4-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-5-carboxamide

2,4-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-5-carboxamide (PubChem CID 44578034) has the molecular formula C28H34N6O4S and a molecular weight of 550.69 g/mol. Its IUPAC name is 2,4-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-5-carboxamide
PubChem CID44578034
Molecular FormulaC28H34N6O4S
Molecular Weight550.69 g/mol
Exact Mass550.24
IUPAC Name2,4-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-5-carboxamide
SMILESCc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3sc(C)nc3C)ccc2o1
InChIInChI=1S/C28H34N6O4S/c1-17-14-20-15-21(9-10-23(20)38-17)30-28(32-26(36)25-18(2)29-19(3)39-25)31-22-8-4-5-13-34(27(22)37)16-24(35)33-11-6-7-12-33/h9-10,14-15,22H,4-8,11-13,16H2,1-3H3,(H2,30,31,32,36)/t22-/m0/s1
InChIKeyUNCBWZKLGFAFHA-QFIPXVFZSA-N
XLogP4.02
TPSA120.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.69
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2,4-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-5-carboxamide (CID 44578034) is 2,4-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2,4-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2,4-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-5-carboxamide is Cc1cc2cc(N/C(=N/[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c3sc(C)nc3C)ccc2o1.
What is the InChIKey of 2,4-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-5-carboxamide?
The InChIKey is UNCBWZKLGFAFHA-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H34N6O4S/c1-17-14-20-15-21(9-10-23(20)38-17)30-28(32-26(36)25-18(2)29-19(3)39-25)31-22-8-4-5-13-34(27(22)37)16-24(35)33-11-6-7-12-33/h9-10,14-15,22H,4-8,11-13,16H2,1-3H3,(H2,30,31,32,36)/t22-/m0/s1.
What are the key properties of 2,4-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-5-carboxamide?
2,4-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-5-carboxamide has a molecular weight of 550.69 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[N-(2-methyl-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 44578034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).