[4-(2,6-dichloro-4-nitrophenyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone

C16H15Cl2N3O3S — CID 133442562

IUPAC[4-(2,6-dichloro-4-nitrophenyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C16H15Cl2N3O3S/c17-13-8-12(21(23)24)9-14(18)15(13)19-3-1-4-20(6-5-19)16(22)11-2-7-25-10-11/h2,7-10H,1,3-6H2
InChIKeyANZCWTJHIOYBGC-UHFFFAOYSA-N
MW400.29 g/mol
LogP4.32
Rot. Bonds3

About [4-(2,6-dichloro-4-nitrophenyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone

[4-(2,6-dichloro-4-nitrophenyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone (PubChem CID 133442562) has the molecular formula C16H15Cl2N3O3S and a molecular weight of 400.29 g/mol. Its IUPAC name is [4-(2,6-dichloro-4-nitrophenyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[4-(2,6-dichloro-4-nitrophenyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
PubChem CID133442562
Molecular FormulaC16H15Cl2N3O3S
Molecular Weight400.29 g/mol
Exact Mass399.02
IUPAC Name[4-(2,6-dichloro-4-nitrophenyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1CCCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C16H15Cl2N3O3S/c17-13-8-12(21(23)24)9-14(18)15(13)19-3-1-4-20(6-5-19)16(22)11-2-7-25-10-11/h2,7-10H,1,3-6H2
InChIKeyANZCWTJHIOYBGC-UHFFFAOYSA-N
XLogP4.32
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.29
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]-(furan-3-yl)methanone
CID 133443241
4-acetyl-2-[4-(thiophene-3-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 133442564
1-[4-(2-chloro-4-nitrophenyl)-1,4-diazepan-1-yl]ethanone
CID 4117461
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
[4-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 138383229
[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 3661384
2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid
CID 107189758
1-[3-[4-(thiophene-3-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]ethanone
CID 137337558
(4-phenylpiperazin-1-yl)-thiophen-3-ylmethanone
CID 110695891
azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone
CID 107187053
(3,5-dichlorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2970834
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 80666043

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-dichloro-4-nitrophenyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [4-(2,6-dichloro-4-nitrophenyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone (CID 133442562) is [4-(2,6-dichloro-4-nitrophenyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [4-(2,6-dichloro-4-nitrophenyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [4-(2,6-dichloro-4-nitrophenyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1CCCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of [4-(2,6-dichloro-4-nitrophenyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
The InChIKey is ANZCWTJHIOYBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O3S/c17-13-8-12(21(23)24)9-14(18)15(13)19-3-1-4-20(6-5-19)16(22)11-2-7-25-10-11/h2,7-10H,1,3-6H2.
What are the key properties of [4-(2,6-dichloro-4-nitrophenyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone?
[4-(2,6-dichloro-4-nitrophenyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone has a molecular weight of 400.29 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-dichloro-4-nitrophenyl)-1,4-diazepan-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 133442562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).