4,5-dibromo-N-[2-(cycloheptylamino)ethyl]thiophene-2-carboxamide

C14H20Br2N2OS — CID 115306468

IUPAC4,5-dibromo-N-[2-(cycloheptylamino)ethyl]thiophene-2-carboxamide
SMILESO=C(NCCNC1CCCCCC1)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H20Br2N2OS/c15-11-9-12(20-13(11)16)14(19)18-8-7-17-10-5-3-1-2-4-6-10/h9-10,17H,1-8H2,(H,18,19)
InChIKeyZHHJNWXOMATDPA-UHFFFAOYSA-N
MW424.20 g/mol
LogP4.32
Rot. Bonds5

About 4,5-dibromo-N-[2-(cycloheptylamino)ethyl]thiophene-2-carboxamide

4,5-dibromo-N-[2-(cycloheptylamino)ethyl]thiophene-2-carboxamide (PubChem CID 115306468) has the molecular formula C14H20Br2N2OS and a molecular weight of 424.20 g/mol. Its IUPAC name is 4,5-dibromo-N-[2-(cycloheptylamino)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[2-(cycloheptylamino)ethyl]thiophene-2-carboxamide
PubChem CID115306468
Molecular FormulaC14H20Br2N2OS
Molecular Weight424.20 g/mol
Exact Mass421.97
IUPAC Name4,5-dibromo-N-[2-(cycloheptylamino)ethyl]thiophene-2-carboxamide
SMILESO=C(NCCNC1CCCCCC1)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H20Br2N2OS/c15-11-9-12(20-13(11)16)14(19)18-8-7-17-10-5-3-1-2-4-6-10/h9-10,17H,1-8H2,(H,18,19)
InChIKeyZHHJNWXOMATDPA-UHFFFAOYSA-N
XLogP4.32
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.20
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-dibromo-N-cycloheptylthiophene-2-carboxamide
CID 9217766
5-bromo-N-[2-(cycloheptylamino)ethyl]thiophene-2-carboxamide
CID 81483299
4,5-dibromo-N-(cyclohexylmethyl)thiophene-2-carboxamide
CID 78906806
4,5-dibromo-N-(2-cyclopropylethyl)thiophene-2-carboxamide
CID 79036871
4,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]thiophene-2-carboxamide
CID 64929121
5-chloro-N-[2-(cycloheptylamino)ethyl]thiophene-2-carboxamide;hydrochloride
CID 119621242
N-[2-(cyclohexylamino)ethyl]-5-fluoro-1-benzothiophene-2-carboxamide
CID 19008852
3-bromo-N-[2-(cycloheptylamino)ethyl]thiophene-2-carboxamide;hydrochloride
CID 119620416
4,5-dibromo-N-(piperidin-2-ylmethyl)thiophene-2-carboxamide
CID 80537490
4-bromo-N-[2-(cycloheptylamino)ethyl]-3-fluorobenzamide
CID 115306485
N-(3-aminopropyl)-4,5-dibromothiophene-2-carboxamide
CID 80537023
4,5-dibromo-N-butylthiophene-2-carboxamide
CID 29203844

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[2-(cycloheptylamino)ethyl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[2-(cycloheptylamino)ethyl]thiophene-2-carboxamide (CID 115306468) is 4,5-dibromo-N-[2-(cycloheptylamino)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[2-(cycloheptylamino)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[2-(cycloheptylamino)ethyl]thiophene-2-carboxamide is O=C(NCCNC1CCCCCC1)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-[2-(cycloheptylamino)ethyl]thiophene-2-carboxamide?
The InChIKey is ZHHJNWXOMATDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Br2N2OS/c15-11-9-12(20-13(11)16)14(19)18-8-7-17-10-5-3-1-2-4-6-10/h9-10,17H,1-8H2,(H,18,19).
What are the key properties of 4,5-dibromo-N-[2-(cycloheptylamino)ethyl]thiophene-2-carboxamide?
4,5-dibromo-N-[2-(cycloheptylamino)ethyl]thiophene-2-carboxamide has a molecular weight of 424.20 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[2-(cycloheptylamino)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 115306468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).