N-[5-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide

C24H27ClN2O2S — CID 41152356

IUPACN-[5-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H27ClN2O2S/c1-14(24-11-15-7-16(12-24)9-17(8-15)13-24)26-22(28)18-4-5-19(25)20(10-18)27-23(29)21-3-2-6-30-21/h2-6,10,14-17H,7-9,11-13H2,1H3,(H,26,28)(H,27,29)/t14-,15?,16?,17?,24?/m0/s1
InChIKeyKGRJGMJGHMWSNO-IOAHRDFVSA-N
MW443.01 g/mol
LogP5.99
Rot. Bonds5

About N-[5-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide

N-[5-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide (PubChem CID 41152356) has the molecular formula C24H27ClN2O2S and a molecular weight of 443.01 g/mol. Its IUPAC name is N-[5-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide
PubChem CID41152356
Molecular FormulaC24H27ClN2O2S
Molecular Weight443.01 g/mol
Exact Mass442.15
IUPAC NameN-[5-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide
SMILESC[C@H](NC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H27ClN2O2S/c1-14(24-11-15-7-16(12-24)9-17(8-15)13-24)26-22(28)18-4-5-19(25)20(10-18)27-23(29)21-3-2-6-30-21/h2-6,10,14-17H,7-9,11-13H2,1H3,(H,26,28)(H,27,29)/t14-,15?,16?,17?,24?/m0/s1
InChIKeyKGRJGMJGHMWSNO-IOAHRDFVSA-N
XLogP5.99
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.01
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide?
The IUPAC name of N-[5-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide (CID 41152356) is N-[5-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[5-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[5-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide is C[C@H](NC(=O)c1ccc(Cl)c(NC(=O)c2cccs2)c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[5-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide?
The InChIKey is KGRJGMJGHMWSNO-IOAHRDFVSA-N. The full InChI is InChI=1S/C24H27ClN2O2S/c1-14(24-11-15-7-16(12-24)9-17(8-15)13-24)26-22(28)18-4-5-19(25)20(10-18)27-23(29)21-3-2-6-30-21/h2-6,10,14-17H,7-9,11-13H2,1H3,(H,26,28)(H,27,29)/t14-,15?,16?,17?,24?/m0/s1.
What are the key properties of N-[5-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide?
N-[5-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide has a molecular weight of 443.01 g/mol, XLogP of 5.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(1S)-1-(1-adamantyl)ethyl]carbamoyl]-2-chlorophenyl]thiophene-2-carboxamide is sourced from PubChem (CID 41152356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).