2-amino-N-[6-bromo-3-(4-piperidin-4-ylsulfonylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole-4-carboxamide

C19H27BrN6O4S — CID 135198717

IUPAC2-amino-N-[6-bromo-3-(4-piperidin-4-ylsulfonylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole-4-carboxamide
SMILESNc1nc(C(=O)NC2=CC(N3CCN(S(=O)(=O)C4CCNCC4)CC3)CC=C2Br)co1
InChIInChI=1S/C19H27BrN6O4S/c20-15-2-1-13(11-16(15)23-18(27)17-12-30-19(21)24-17)25-7-9-26(10-8-25)31(28,29)14-3-5-22-6-4-14/h2,11-14,22H,1,3-10H2,(H2,21,24)(H,23,27)
InChIKeyICARIOMDPZZNPI-UHFFFAOYSA-N
MW515.43 g/mol
LogP0.62
Rot. Bonds5

About 2-amino-N-[6-bromo-3-(4-piperidin-4-ylsulfonylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole-4-carboxamide

2-amino-N-[6-bromo-3-(4-piperidin-4-ylsulfonylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole-4-carboxamide (PubChem CID 135198717) has the molecular formula C19H27BrN6O4S and a molecular weight of 515.43 g/mol. Its IUPAC name is 2-amino-N-[6-bromo-3-(4-piperidin-4-ylsulfonylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[6-bromo-3-(4-piperidin-4-ylsulfonylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole-4-carboxamide
PubChem CID135198717
Molecular FormulaC19H27BrN6O4S
Molecular Weight515.43 g/mol
Exact Mass514.10
IUPAC Name2-amino-N-[6-bromo-3-(4-piperidin-4-ylsulfonylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole-4-carboxamide
SMILESNc1nc(C(=O)NC2=CC(N3CCN(S(=O)(=O)C4CCNCC4)CC3)CC=C2Br)co1
InChIInChI=1S/C19H27BrN6O4S/c20-15-2-1-13(11-16(15)23-18(27)17-12-30-19(21)24-17)25-7-9-26(10-8-25)31(28,29)14-3-5-22-6-4-14/h2,11-14,22H,1,3-10H2,(H2,21,24)(H,23,27)
InChIKeyICARIOMDPZZNPI-UHFFFAOYSA-N
XLogP0.62
TPSA133.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.43
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[6-bromo-3-(4-piperidin-4-ylsulfonylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-amino-N-[6-bromo-3-(4-piperidin-4-ylsulfonylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole-4-carboxamide (CID 135198717) is 2-amino-N-[6-bromo-3-(4-piperidin-4-ylsulfonylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-[6-bromo-3-(4-piperidin-4-ylsulfonylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-amino-N-[6-bromo-3-(4-piperidin-4-ylsulfonylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole-4-carboxamide is Nc1nc(C(=O)NC2=CC(N3CCN(S(=O)(=O)C4CCNCC4)CC3)CC=C2Br)co1.
What is the InChIKey of 2-amino-N-[6-bromo-3-(4-piperidin-4-ylsulfonylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is ICARIOMDPZZNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN6O4S/c20-15-2-1-13(11-16(15)23-18(27)17-12-30-19(21)24-17)25-7-9-26(10-8-25)31(28,29)14-3-5-22-6-4-14/h2,11-14,22H,1,3-10H2,(H2,21,24)(H,23,27).
What are the key properties of 2-amino-N-[6-bromo-3-(4-piperidin-4-ylsulfonylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole-4-carboxamide?
2-amino-N-[6-bromo-3-(4-piperidin-4-ylsulfonylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 515.43 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[6-bromo-3-(4-piperidin-4-ylsulfonylpiperazin-1-yl)cyclohexa-1,5-dien-1-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 135198717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).