N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide

C21H29FN6O3S — CID 5308983

IUPACN-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
SMILESO=C(NCCN1CCN(c2ccccc2F)CC1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1
InChIInChI=1S/C21H29FN6O3S/c22-18-5-1-2-6-19(18)27-12-10-26(11-13-27)9-7-24-21(29)17-4-3-8-28(15-17)32(30,31)20-14-23-16-25-20/h1-2,5-6,14,16-17H,3-4,7-13,15H2,(H,23,25)(H,24,29)
InChIKeyCIDYAHGWOOWUMZ-UHFFFAOYSA-N
MW464.57 g/mol
LogP0.89
Rot. Bonds7

About N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide

N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide (PubChem CID 5308983) has the molecular formula C21H29FN6O3S and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
PubChem CID5308983
Molecular FormulaC21H29FN6O3S
Molecular Weight464.57 g/mol
Exact Mass464.20
IUPAC NameN-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide
SMILESO=C(NCCN1CCN(c2ccccc2F)CC1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1
InChIInChI=1S/C21H29FN6O3S/c22-18-5-1-2-6-19(18)27-12-10-26(11-13-27)9-7-24-21(29)17-4-3-8-28(15-17)32(30,31)20-14-23-16-25-20/h1-2,5-6,14,16-17H,3-4,7-13,15H2,(H,23,25)(H,24,29)
InChIKeyCIDYAHGWOOWUMZ-UHFFFAOYSA-N
XLogP0.89
TPSA101.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
The IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide (CID 5308983) is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide.
What is the SMILES notation for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
The canonical SMILES for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide is O=C(NCCN1CCN(c2ccccc2F)CC1)C1CCCN(S(=O)(=O)c2cnc[nH]2)C1.
What is the InChIKey of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
The InChIKey is CIDYAHGWOOWUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O3S/c22-18-5-1-2-6-19(18)27-12-10-26(11-13-27)9-7-24-21(29)17-4-3-8-28(15-17)32(30,31)20-14-23-16-25-20/h1-2,5-6,14,16-17H,3-4,7-13,15H2,(H,23,25)(H,24,29).
What are the key properties of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide?
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 0.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-1-(1H-imidazol-5-ylsulfonyl)piperidine-3-carboxamide is sourced from PubChem (CID 5308983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).