1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione

C13H17ClN2O2S — CID 64883460

IUPAC1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CCN(Cc2ccc(Cl)s2)C1=O
InChIInChI=1S/C13H17ClN2O2S/c1-3-13(2)12(18)16(7-6-11(17)15-13)8-9-4-5-10(14)19-9/h4-5H,3,6-8H2,1-2H3,(H,15,17)
InChIKeyYWFHFDPLUOSMNP-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.42
Rot. Bonds3

About 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione

1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 64883460) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
PubChem CID64883460
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CCN(Cc2ccc(Cl)s2)C1=O
InChIInChI=1S/C13H17ClN2O2S/c1-3-13(2)12(18)16(7-6-11(17)15-13)8-9-4-5-10(14)19-9/h4-5H,3,6-8H2,1-2H3,(H,15,17)
InChIKeyYWFHFDPLUOSMNP-UHFFFAOYSA-N
XLogP2.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(2-methyl-4-oxopentan-2-yl)propanamide
CID 39912519
N-[1-(5-chlorothiophen-2-yl)ethyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 45812869
N-[2-[(5-chlorothiophen-2-yl)methylamino]-2-oxoethyl]cyclopropanecarboxamide
CID 45882352
3-[(5-chlorothiophen-2-yl)methyl-ethylamino]-N-cyclopropylpropanamide
CID 51077583
3-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-cyclopropylpropanamide
CID 51077584
4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-1,4-diazepane-1-carboxamide
CID 51084818
1-[(5-Chlorothiophen-2-yl)methyl]-1-methyl-3-[2-(2-oxoazepan-1-yl)ethyl]urea
CID 51084946
3-[3-(Azepan-1-yl)-3-oxopropyl]-1-[(5-chlorothiophen-2-yl)methyl]-1-methylurea
CID 51129449
1-[(5-Chlorothiophen-2-yl)methyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea
CID 71894683
1-[1-(5-Chlorothiophen-2-yl)ethyl]-3-[2-(2-oxoazepan-1-yl)ethyl]urea
CID 71894741
2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-cyclopentylacetamide
CID 8849744
4-(5-Chlorothiophene-2-carbonyl)-3,3-dimethylpiperazin-2-one
CID 16863779

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione (CID 64883460) is 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione is CCC1(C)NC(=O)CCN(Cc2ccc(Cl)s2)C1=O.
What is the InChIKey of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is YWFHFDPLUOSMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-3-13(2)12(18)16(7-6-11(17)15-13)8-9-4-5-10(14)19-9/h4-5H,3,6-8H2,1-2H3,(H,15,17).
What are the key properties of 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione?
1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 300.81 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chlorothiophen-2-yl)methyl]-3-ethyl-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64883460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).