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

C26H34N6O3S — CID 44578032

IUPAC2,4-dimethyl-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-5-carboxamide
SMILESCc1cccc(N/C(=N\[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2sc(C)nc2C)c1
InChIInChI=1S/C26H34N6O3S/c1-17-9-8-10-20(15-17)28-26(30-24(34)23-18(2)27-19(3)36-23)29-21-11-4-5-14-32(25(21)35)16-22(33)31-12-6-7-13-31/h8-10,15,21H,4-7,11-14,16H2,1-3H3,(H2,28,29,30,34)/t21-/m0/s1
InChIKeyINQANWBOIDMWHI-NRFANRHFSA-N
MW510.66 g/mol
LogP3.27
Rot. Bonds5

About 2,4-dimethyl-N-[N-(3-methylphenyl)-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-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-5-carboxamide (PubChem CID 44578032) has the molecular formula C26H34N6O3S and a molecular weight of 510.66 g/mol. Its IUPAC name is 2,4-dimethyl-N-[N-(3-methylphenyl)-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-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-5-carboxamide
PubChem CID44578032
Molecular FormulaC26H34N6O3S
Molecular Weight510.66 g/mol
Exact Mass510.24
IUPAC Name2,4-dimethyl-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-5-carboxamide
SMILESCc1cccc(N/C(=N\[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2sc(C)nc2C)c1
InChIInChI=1S/C26H34N6O3S/c1-17-9-8-10-20(15-17)28-26(30-24(34)23-18(2)27-19(3)36-23)29-21-11-4-5-14-32(25(21)35)16-22(33)31-12-6-7-13-31/h8-10,15,21H,4-7,11-14,16H2,1-3H3,(H2,28,29,30,34)/t21-/m0/s1
InChIKeyINQANWBOIDMWHI-NRFANRHFSA-N
XLogP3.27
TPSA107.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3-methylphenyl)-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-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-5-carboxamide (CID 44578032) is 2,4-dimethyl-N-[N-(3-methylphenyl)-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-(3-methylphenyl)-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-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-5-carboxamide is Cc1cccc(N/C(=N\[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2sc(C)nc2C)c1.
What is the InChIKey of 2,4-dimethyl-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]-1,3-thiazole-5-carboxamide?
The InChIKey is INQANWBOIDMWHI-NRFANRHFSA-N. The full InChI is InChI=1S/C26H34N6O3S/c1-17-9-8-10-20(15-17)28-26(30-24(34)23-18(2)27-19(3)36-23)29-21-11-4-5-14-32(25(21)35)16-22(33)31-12-6-7-13-31/h8-10,15,21H,4-7,11-14,16H2,1-3H3,(H2,28,29,30,34)/t21-/m0/s1.
What are the key properties of 2,4-dimethyl-N-[N-(3-methylphenyl)-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-(3-methylphenyl)-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 510.66 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[N-(3-methylphenyl)-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 44578032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).