2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide

C12H15Cl2N3O2S — CID 47078408

IUPAC2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESNC(=O)CN1CCCN(C(=O)c2cc(Cl)sc2Cl)CC1
InChIInChI=1S/C12H15Cl2N3O2S/c13-9-6-8(11(14)20-9)12(19)17-3-1-2-16(4-5-17)7-10(15)18/h6H,1-5,7H2,(H2,15,18)
InChIKeyMFRYNLRLDKWMQT-UHFFFAOYSA-N
MW336.24 g/mol
LogP1.69
Rot. Bonds3

About 2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide

2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide (PubChem CID 47078408) has the molecular formula C12H15Cl2N3O2S and a molecular weight of 336.24 g/mol. Its IUPAC name is 2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide
PubChem CID47078408
Molecular FormulaC12H15Cl2N3O2S
Molecular Weight336.24 g/mol
Exact Mass335.03
IUPAC Name2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide
SMILESNC(=O)CN1CCCN(C(=O)c2cc(Cl)sc2Cl)CC1
InChIInChI=1S/C12H15Cl2N3O2S/c13-9-6-8(11(14)20-9)12(19)17-3-1-2-16(4-5-17)7-10(15)18/h6H,1-5,7H2,(H2,15,18)
InChIKeyMFRYNLRLDKWMQT-UHFFFAOYSA-N
XLogP1.69
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dichloro-N-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)thiophene-3-carboxamide
CID 71863590
4-(2,5-Dichloro-3-thenoyl)-3-methyl-2-piperazinone
CID 44116488
4-(2,5-Dichlorothiophene-3-carbonyl)-3,3-dimethylpiperazin-2-one
CID 16863801
N-(3-amino-2,2-difluoropropyl)-2,5-dichlorothiophene-3-carboxamide
CID 104954947
N-(3-amino-2,2-difluoropropyl)-2,5-dichlorothiophene-3-carboxamide;hydrochloride
CID 120410010
N-[2-(tert-butylamino)-2-oxoethyl]-2,5-dichloro-N-methylthiophene-3-carboxamide
CID 17407950
4-(2,5-Dichlorothiophene-3-carbonyl)piperazine-1-sulfonamide
CID 95979713
2,5-dichloro-N-propan-2-ylthiophene-3-carboxamide
CID 23548481
N-(3-amino-3-oxopropyl)-2-chlorothiophene-3-carboxamide
CID 123814262
N-[2-(tert-butylamino)-2-oxoethyl]-2,5-dichloro-N-ethylthiophene-3-carboxamide
CID 16233820
2,5-dichloro-N-ethyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]thiophene-3-carboxamide
CID 17410505
(2,5-Dichlorothiophen-3-yl)-[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 23964190

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
The IUPAC name of 2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide (CID 47078408) is 2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for 2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for 2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide is NC(=O)CN1CCCN(C(=O)c2cc(Cl)sc2Cl)CC1.
What is the InChIKey of 2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
The InChIKey is MFRYNLRLDKWMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3O2S/c13-9-6-8(11(14)20-9)12(19)17-3-1-2-16(4-5-17)7-10(15)18/h6H,1-5,7H2,(H2,15,18).
What are the key properties of 2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide?
2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide has a molecular weight of 336.24 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dichlorothiophene-3-carbonyl)-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 47078408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).