2-amino-N-[2-bromo-5-[4-(3-chloropropylsulfonyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide

C17H21BrClN5O4S — CID 135187010

IUPAC2-amino-N-[2-bromo-5-[4-(3-chloropropylsulfonyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
SMILESNc1nc(C(=O)Nc2cc(N3CCN(S(=O)(=O)CCCCl)CC3)ccc2Br)co1
InChIInChI=1S/C17H21BrClN5O4S/c18-13-3-2-12(10-14(13)21-16(25)15-11-28-17(20)22-15)23-5-7-24(8-6-23)29(26,27)9-1-4-19/h2-3,10-11H,1,4-9H2,(H2,20,22)(H,21,25)
InChIKeyHJVZVLPVJKFNIV-UHFFFAOYSA-N
MW506.81 g/mol
LogP2.35
Rot. Bonds7

About 2-amino-N-[2-bromo-5-[4-(3-chloropropylsulfonyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide

2-amino-N-[2-bromo-5-[4-(3-chloropropylsulfonyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 135187010) has the molecular formula C17H21BrClN5O4S and a molecular weight of 506.81 g/mol. Its IUPAC name is 2-amino-N-[2-bromo-5-[4-(3-chloropropylsulfonyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-amino-N-[2-bromo-5-[4-(3-chloropropylsulfonyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
PubChem CID135187010
Molecular FormulaC17H21BrClN5O4S
Molecular Weight506.81 g/mol
Exact Mass505.02
IUPAC Name2-amino-N-[2-bromo-5-[4-(3-chloropropylsulfonyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
SMILESNc1nc(C(=O)Nc2cc(N3CCN(S(=O)(=O)CCCCl)CC3)ccc2Br)co1
InChIInChI=1S/C17H21BrClN5O4S/c18-13-3-2-12(10-14(13)21-16(25)15-11-28-17(20)22-15)23-5-7-24(8-6-23)29(26,27)9-1-4-19/h2-3,10-11H,1,4-9H2,(H2,20,22)(H,21,25)
InChIKeyHJVZVLPVJKFNIV-UHFFFAOYSA-N
XLogP2.35
TPSA121.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.81
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]piperazin-1-yl]-methylborinic acid
CID 153280788
2-amino-N-[2-bromo-5-[4-[(1-methylazetidin-3-yl)methyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
CID 153280785
[3-[[4-[3-[(2-amino-1,3-oxazole-4-carbonyl)amino]-4-bromophenyl]-2-oxopiperazin-1-yl]methyl]azetidin-1-yl]-methylborinic acid
CID 153280790
2-amino-N-(2-chloro-5-piperazin-1-ylphenyl)-1,3-oxazole-4-carboxamide
CID 135198585
2-amino-N-[5-(4-ethenylsulfanylpiperazin-1-yl)-2-methylphenyl]-1,3-oxazole-4-carboxamide
CID 166955537
1-(3-bromo-4-methylphenyl)-4-butylsulfonylpiperazine
CID 113077343
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
N-(2-bromophenyl)-5-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 109186568
4-(3-chloropropylsulfonyl)piperazine-1-sulfonamide
CID 61248403
6-bromo-N-[4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylphenyl]pyridine-2-carboxamide
CID 151398245
2-bromo-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]sulfonylethyl]benzamide
CID 41349918
1-(2-bromo-5-morpholin-4-ylphenyl)-3-ethoxyurea
CID 126831122

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-bromo-5-[4-(3-chloropropylsulfonyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-amino-N-[2-bromo-5-[4-(3-chloropropylsulfonyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide (CID 135187010) is 2-amino-N-[2-bromo-5-[4-(3-chloropropylsulfonyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-amino-N-[2-bromo-5-[4-(3-chloropropylsulfonyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-amino-N-[2-bromo-5-[4-(3-chloropropylsulfonyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide is Nc1nc(C(=O)Nc2cc(N3CCN(S(=O)(=O)CCCCl)CC3)ccc2Br)co1.
What is the InChIKey of 2-amino-N-[2-bromo-5-[4-(3-chloropropylsulfonyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is HJVZVLPVJKFNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrClN5O4S/c18-13-3-2-12(10-14(13)21-16(25)15-11-28-17(20)22-15)23-5-7-24(8-6-23)29(26,27)9-1-4-19/h2-3,10-11H,1,4-9H2,(H2,20,22)(H,21,25).
What are the key properties of 2-amino-N-[2-bromo-5-[4-(3-chloropropylsulfonyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
2-amino-N-[2-bromo-5-[4-(3-chloropropylsulfonyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 506.81 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-bromo-5-[4-(3-chloropropylsulfonyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 135187010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).