N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide

C16H16Cl3N3O2S — CID 134047744

IUPACN-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide
SMILESNC(=O)CN1CCC(NC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)CC1
InChIInChI=1S/C16H16Cl3N3O2S/c17-8-5-10(18)13-11(6-8)25-15(14(13)19)16(24)21-9-1-3-22(4-2-9)7-12(20)23/h5-6,9H,1-4,7H2,(H2,20,23)(H,21,24)
InChIKeyZFOBTHBAZRUQQF-UHFFFAOYSA-N
MW420.75 g/mol
LogP3.54
Rot. Bonds4

About N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide

N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide (PubChem CID 134047744) has the molecular formula C16H16Cl3N3O2S and a molecular weight of 420.75 g/mol. Its IUPAC name is N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide
PubChem CID134047744
Molecular FormulaC16H16Cl3N3O2S
Molecular Weight420.75 g/mol
Exact Mass419.00
IUPAC NameN-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide
SMILESNC(=O)CN1CCC(NC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)CC1
InChIInChI=1S/C16H16Cl3N3O2S/c17-8-5-10(18)13-11(6-8)25-15(14(13)19)16(24)21-9-1-3-22(4-2-9)7-12(20)23/h5-6,9H,1-4,7H2,(H2,20,23)(H,21,24)
InChIKeyZFOBTHBAZRUQQF-UHFFFAOYSA-N
XLogP3.54
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.75
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide (CID 134047744) is N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide is NC(=O)CN1CCC(NC(=O)c2sc3cc(Cl)cc(Cl)c3c2Cl)CC1.
What is the InChIKey of N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide?
The InChIKey is ZFOBTHBAZRUQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3N3O2S/c17-8-5-10(18)13-11(6-8)25-15(14(13)19)16(24)21-9-1-3-22(4-2-9)7-12(20)23/h5-6,9H,1-4,7H2,(H2,20,23)(H,21,24).
What are the key properties of N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide?
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide has a molecular weight of 420.75 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-3,4,6-trichloro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 134047744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).