N-[(3R,4S)-1-acetyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidin-4-yl]-N'-(4-bromophenyl)oxamide;hydrochloride

C23H28BrClN6O4S — CID 66621605

IUPACN-[(3R,4S)-1-acetyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidin-4-yl]-N'-(4-bromophenyl)oxamide;hydrochloride
SMILESCC(=O)N1CC[C@H](NC(=O)C(=O)Nc2ccc(Br)cc2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1.Cl
InChIInChI=1S/C23H27BrN6O4S.ClH/c1-13(31)30-10-8-16(26-21(33)20(32)25-15-5-3-14(24)4-6-15)18(11-30)27-22(34)23-28-17-7-9-29(2)12-19(17)35-23;/h3-6,16,18H,7-12H2,1-2H3,(H,25,32)(H,26,33)(H,27,34);1H/t16-,18+;/m0./s1
InChIKeyAJHBFBLCFQQUCZ-KUGOCAJQSA-N
MW599.94 g/mol
LogP1.79
Rot. Bonds4

About N-[(3R,4S)-1-acetyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidin-4-yl]-N'-(4-bromophenyl)oxamide;hydrochloride

N-[(3R,4S)-1-acetyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidin-4-yl]-N'-(4-bromophenyl)oxamide;hydrochloride (PubChem CID 66621605) has the molecular formula C23H28BrClN6O4S and a molecular weight of 599.94 g/mol. Its IUPAC name is N-[(3R,4S)-1-acetyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidin-4-yl]-N'-(4-bromophenyl)oxamide;hydrochloride.

Molecular Properties

Compound NameN-[(3R,4S)-1-acetyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidin-4-yl]-N'-(4-bromophenyl)oxamide;hydrochloride
PubChem CID66621605
Molecular FormulaC23H28BrClN6O4S
Molecular Weight599.94 g/mol
Exact Mass598.08
IUPAC NameN-[(3R,4S)-1-acetyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidin-4-yl]-N'-(4-bromophenyl)oxamide;hydrochloride
SMILESCC(=O)N1CC[C@H](NC(=O)C(=O)Nc2ccc(Br)cc2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1.Cl
InChIInChI=1S/C23H27BrN6O4S.ClH/c1-13(31)30-10-8-16(26-21(33)20(32)25-15-5-3-14(24)4-6-15)18(11-30)27-22(34)23-28-17-7-9-29(2)12-19(17)35-23;/h3-6,16,18H,7-12H2,1-2H3,(H,25,32)(H,26,33)(H,27,34);1H/t16-,18+;/m0./s1
InChIKeyAJHBFBLCFQQUCZ-KUGOCAJQSA-N
XLogP1.79
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.94
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-acetyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidin-4-yl]-N'-(4-bromophenyl)oxamide;hydrochloride?
The IUPAC name of N-[(3R,4S)-1-acetyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidin-4-yl]-N'-(4-bromophenyl)oxamide;hydrochloride (CID 66621605) is N-[(3R,4S)-1-acetyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidin-4-yl]-N'-(4-bromophenyl)oxamide;hydrochloride.
What is the SMILES notation for N-[(3R,4S)-1-acetyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidin-4-yl]-N'-(4-bromophenyl)oxamide;hydrochloride?
The canonical SMILES for N-[(3R,4S)-1-acetyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidin-4-yl]-N'-(4-bromophenyl)oxamide;hydrochloride is CC(=O)N1CC[C@H](NC(=O)C(=O)Nc2ccc(Br)cc2)[C@H](NC(=O)c2nc3c(s2)CN(C)CC3)C1.Cl.
What is the InChIKey of N-[(3R,4S)-1-acetyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidin-4-yl]-N'-(4-bromophenyl)oxamide;hydrochloride?
The InChIKey is AJHBFBLCFQQUCZ-KUGOCAJQSA-N. The full InChI is InChI=1S/C23H27BrN6O4S.ClH/c1-13(31)30-10-8-16(26-21(33)20(32)25-15-5-3-14(24)4-6-15)18(11-30)27-22(34)23-28-17-7-9-29(2)12-19(17)35-23;/h3-6,16,18H,7-12H2,1-2H3,(H,25,32)(H,26,33)(H,27,34);1H/t16-,18+;/m0./s1.
What are the key properties of N-[(3R,4S)-1-acetyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidin-4-yl]-N'-(4-bromophenyl)oxamide;hydrochloride?
N-[(3R,4S)-1-acetyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidin-4-yl]-N'-(4-bromophenyl)oxamide;hydrochloride has a molecular weight of 599.94 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-acetyl-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]piperidin-4-yl]-N'-(4-bromophenyl)oxamide;hydrochloride is sourced from PubChem (CID 66621605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).