N-benzyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide;formic acid

C21H30N4O3S — CID 154915759

IUPACN-benzyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide;formic acid
SMILESCc1ncsc1CN(Cc1ccccc1)C(=O)CN1CCCN(C)CC1.O=CO
InChIInChI=1S/C20H28N4OS.CH2O2/c1-17-19(26-16-21-17)14-24(13-18-7-4-3-5-8-18)20(25)15-23-10-6-9-22(2)11-12-23;2-1-3/h3-5,7-8,16H,6,9-15H2,1-2H3;1H,(H,2,3)
InChIKeyPWLLUUBGRHNPDZ-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.32
Rot. Bonds6

About N-benzyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide;formic acid

N-benzyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide;formic acid (PubChem CID 154915759) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-benzyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide;formic acid.

Molecular Properties

Compound NameN-benzyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide;formic acid
PubChem CID154915759
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC NameN-benzyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide;formic acid
SMILESCc1ncsc1CN(Cc1ccccc1)C(=O)CN1CCCN(C)CC1.O=CO
InChIInChI=1S/C20H28N4OS.CH2O2/c1-17-19(26-16-21-17)14-24(13-18-7-4-3-5-8-18)20(25)15-23-10-6-9-22(2)11-12-23;2-1-3/h3-5,7-8,16H,6,9-15H2,1-2H3;1H,(H,2,3)
InChIKeyPWLLUUBGRHNPDZ-UHFFFAOYSA-N
XLogP2.32
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-5-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide;formic acid
CID 154914502
N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1-(2-piperidin-1-ylethyl)triazole-4-carboxamide
CID 42513270
N-benzyl-3-(2-methyl-6-oxo-1-pyridinyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 131945511
N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-pyridin-4-ylpropanamide
CID 74235505
N-benzyl-2-(2-methylphenoxy)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 131929748
2-(azepan-1-yl)-N-benzyl-N-ethylacetamide
CID 108998993
N-benzyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]quinoxaline-6-carboxamide
CID 74241327
1-benzyl-3-[(2S)-1-(dimethylamino)propan-2-yl]-1-[(4-methyl-1,3-thiazol-5-yl)methyl]urea
CID 126441669
N-benzyl-N'-methyl-N'-[(4-methyl-1,3-thiazol-5-yl)methyl]ethane-1,2-diamine
CID 63839651
1-benzyl-4-methylpiperazine;formic acid
CID 54605116
N-benzyl-N-(2-chloroethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 63390843
N-benzyl-N-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 57062888

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide;formic acid?
The IUPAC name of N-benzyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide;formic acid (CID 154915759) is N-benzyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide;formic acid.
What is the SMILES notation for N-benzyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide;formic acid?
The canonical SMILES for N-benzyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide;formic acid is Cc1ncsc1CN(Cc1ccccc1)C(=O)CN1CCCN(C)CC1.O=CO.
What is the InChIKey of N-benzyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide;formic acid?
The InChIKey is PWLLUUBGRHNPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS.CH2O2/c1-17-19(26-16-21-17)14-24(13-18-7-4-3-5-8-18)20(25)15-23-10-6-9-22(2)11-12-23;2-1-3/h3-5,7-8,16H,6,9-15H2,1-2H3;1H,(H,2,3).
What are the key properties of N-benzyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide;formic acid?
N-benzyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide;formic acid has a molecular weight of 418.56 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-methyl-1,4-diazepan-1-yl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide;formic acid is sourced from PubChem (CID 154915759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).