N-[(5-chlorothiophen-2-yl)methyl]-2-(1,4-diazepan-1-yl)-N-methyl-2-oxoacetamide

C13H18ClN3O2S — CID 61439635

IUPACN-[(5-chlorothiophen-2-yl)methyl]-2-(1,4-diazepan-1-yl)-N-methyl-2-oxoacetamide
SMILESCN(Cc1ccc(Cl)s1)C(=O)C(=O)N1CCCNCC1
InChIInChI=1S/C13H18ClN3O2S/c1-16(9-10-3-4-11(14)20-10)12(18)13(19)17-7-2-5-15-6-8-17/h3-4,15H,2,5-9H2,1H3
InChIKeyCZFWBXCSUQMRMV-UHFFFAOYSA-N
MW315.83 g/mol
LogP1.18
Rot. Bonds2

About N-[(5-chlorothiophen-2-yl)methyl]-2-(1,4-diazepan-1-yl)-N-methyl-2-oxoacetamide

N-[(5-chlorothiophen-2-yl)methyl]-2-(1,4-diazepan-1-yl)-N-methyl-2-oxoacetamide (PubChem CID 61439635) has the molecular formula C13H18ClN3O2S and a molecular weight of 315.83 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-2-(1,4-diazepan-1-yl)-N-methyl-2-oxoacetamide.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-2-(1,4-diazepan-1-yl)-N-methyl-2-oxoacetamide
PubChem CID61439635
Molecular FormulaC13H18ClN3O2S
Molecular Weight315.83 g/mol
Exact Mass315.08
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-2-(1,4-diazepan-1-yl)-N-methyl-2-oxoacetamide
SMILESCN(Cc1ccc(Cl)s1)C(=O)C(=O)N1CCCNCC1
InChIInChI=1S/C13H18ClN3O2S/c1-16(9-10-3-4-11(14)20-10)12(18)13(19)17-7-2-5-15-6-8-17/h3-4,15H,2,5-9H2,1H3
InChIKeyCZFWBXCSUQMRMV-UHFFFAOYSA-N
XLogP1.18
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.83
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-N-methylpiperazine-1-carboxamide
CID 61438456
N-[(5-chlorothiophen-2-yl)methyl]-N-methylazepane-1-carboxamide
CID 116654598
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-piperazin-1-ylpropanamide
CID 61439956
2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(pyridin-2-ylmethyl)acetamide
CID 43565765
2-(azetidin-3-ylidene)-N-[(5-chlorothiophen-2-yl)methyl]-N-methylpropanamide
CID 116676160
2-(5-chlorothiophen-2-yl)-1-piperazin-1-ylethanone
CID 82130418
N-[(5-chlorothiophen-2-yl)methyl]-N-methyl-2-piperidin-3-ylacetamide
CID 62675072
2-(1,4-diazepan-1-yl)-N-methyl-2-oxo-N-(2,2,2-trifluoroethyl)acetamide
CID 60890278
N-[(5-chlorothiophen-2-yl)methyl]-2-(1,4-diazaspiro[5.5]undecan-1-yl)-N-methylacetamide;hydrochloride
CID 119933422
2-(1,4-diazepan-1-yl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]-2-oxoacetamide
CID 43374352
N-(cyclopentylmethyl)-2-(1,4-diazepan-1-yl)-N-methyl-2-oxoacetamide
CID 55249454
2-(1,4-diazepan-1-yl)-N-methyl-N-(2-methylsulfanylethyl)-2-oxoacetamide
CID 112663025

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(1,4-diazepan-1-yl)-N-methyl-2-oxoacetamide?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-2-(1,4-diazepan-1-yl)-N-methyl-2-oxoacetamide (CID 61439635) is N-[(5-chlorothiophen-2-yl)methyl]-2-(1,4-diazepan-1-yl)-N-methyl-2-oxoacetamide.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-2-(1,4-diazepan-1-yl)-N-methyl-2-oxoacetamide?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-2-(1,4-diazepan-1-yl)-N-methyl-2-oxoacetamide is CN(Cc1ccc(Cl)s1)C(=O)C(=O)N1CCCNCC1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-2-(1,4-diazepan-1-yl)-N-methyl-2-oxoacetamide?
The InChIKey is CZFWBXCSUQMRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2S/c1-16(9-10-3-4-11(14)20-10)12(18)13(19)17-7-2-5-15-6-8-17/h3-4,15H,2,5-9H2,1H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-2-(1,4-diazepan-1-yl)-N-methyl-2-oxoacetamide?
N-[(5-chlorothiophen-2-yl)methyl]-2-(1,4-diazepan-1-yl)-N-methyl-2-oxoacetamide has a molecular weight of 315.83 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-2-(1,4-diazepan-1-yl)-N-methyl-2-oxoacetamide is sourced from PubChem (CID 61439635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).