N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]-2-bromo-1,3-thiazole-4-carboxamide

C16H18BrN5O2S — CID 67269983

IUPACN-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]-2-bromo-1,3-thiazole-4-carboxamide
SMILESNC(=O)CN1CCN(c2ccccc2NC(=O)c2csc(Br)n2)CC1
InChIInChI=1S/C16H18BrN5O2S/c17-16-20-12(10-25-16)15(24)19-11-3-1-2-4-13(11)22-7-5-21(6-8-22)9-14(18)23/h1-4,10H,5-9H2,(H2,18,23)(H,19,24)
InChIKeyCYSJIEBEBQJESQ-UHFFFAOYSA-N
MW424.32 g/mol
LogP1.77
Rot. Bonds5

About N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]-2-bromo-1,3-thiazole-4-carboxamide

N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]-2-bromo-1,3-thiazole-4-carboxamide (PubChem CID 67269983) has the molecular formula C16H18BrN5O2S and a molecular weight of 424.32 g/mol. Its IUPAC name is N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]-2-bromo-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]-2-bromo-1,3-thiazole-4-carboxamide
PubChem CID67269983
Molecular FormulaC16H18BrN5O2S
Molecular Weight424.32 g/mol
Exact Mass423.04
IUPAC NameN-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]-2-bromo-1,3-thiazole-4-carboxamide
SMILESNC(=O)CN1CCN(c2ccccc2NC(=O)c2csc(Br)n2)CC1
InChIInChI=1S/C16H18BrN5O2S/c17-16-20-12(10-25-16)15(24)19-11-3-1-2-4-13(11)22-7-5-21(6-8-22)9-14(18)23/h1-4,10H,5-9H2,(H2,18,23)(H,19,24)
InChIKeyCYSJIEBEBQJESQ-UHFFFAOYSA-N
XLogP1.77
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.32
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-4-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]phenyl]acetic acid
CID 69016757
N-[2-[4-[2-(2,5-dihydropyrrol-1-yl)-2-oxoethyl]piperazin-1-yl]phenyl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide
CID 67271184
2-(2-aminoethyl)-N-[2-(azepan-1-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 120641148
N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]-4-cyanophenyl]-2-morpholin-4-yl-1,3-thiazole-4-carboxamide
CID 67270071
4-[[4-[[2-(4-aminopiperidin-1-yl)phenyl]carbamoyl]-1,3-thiazol-2-yl]amino]thiophene-3-carboxylic acid
CID 24967759
2-amino-N-[2-[4-carbamoyl-4-(methylamino)piperidin-1-yl]phenyl]-1,3-thiazole-4-carboxamide;cyclopentane
CID 143665645
2-bromo-N-[2-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 39737929
N-[2-(4-ethylsulfonylpiperazin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 126661530
N-[2-(4-amino-4-carbamoylpiperidin-1-yl)phenyl]-2-[(3R)-3-aminopyrrolidin-1-yl]-1,3-thiazole-4-carboxamide
CID 71053466
N-[2-(4-amino-4-carbamoylpiperidin-1-yl)phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 25097003
2-(cyclohexylmethylamino)-N-[2-(4-hydroxypiperidin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 143665693
2-[4-(hydroxymethyl)phenyl]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 71142445

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]-2-bromo-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]-2-bromo-1,3-thiazole-4-carboxamide (CID 67269983) is N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]-2-bromo-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]-2-bromo-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]-2-bromo-1,3-thiazole-4-carboxamide is NC(=O)CN1CCN(c2ccccc2NC(=O)c2csc(Br)n2)CC1.
What is the InChIKey of N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]-2-bromo-1,3-thiazole-4-carboxamide?
The InChIKey is CYSJIEBEBQJESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O2S/c17-16-20-12(10-25-16)15(24)19-11-3-1-2-4-13(11)22-7-5-21(6-8-22)9-14(18)23/h1-4,10H,5-9H2,(H2,18,23)(H,19,24).
What are the key properties of N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]-2-bromo-1,3-thiazole-4-carboxamide?
N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]-2-bromo-1,3-thiazole-4-carboxamide has a molecular weight of 424.32 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-amino-2-oxoethyl)piperazin-1-yl]phenyl]-2-bromo-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67269983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).