(5-bromothiophen-2-yl) N-[(3R)-1-[4-(4-acetylpiperazine-1-carbonyl)-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate

C23H25BrN4O5S — CID 67525696

IUPAC(5-bromothiophen-2-yl) N-[(3R)-1-[4-(4-acetylpiperazine-1-carbonyl)-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate
SMILESCC(=O)N1CCN(C(=O)c2ccc(N3C[C@H](NC(=O)Oc4ccc(Br)s4)CC3=O)cc2C)CC1
InChIInChI=1S/C23H25BrN4O5S/c1-14-11-17(3-4-18(14)22(31)27-9-7-26(8-10-27)15(2)29)28-13-16(12-20(28)30)25-23(32)33-21-6-5-19(24)34-21/h3-6,11,16H,7-10,12-13H2,1-2H3,(H,25,32)/t16-/m1/s1
InChIKeyYABUAEZLIIXRHF-MRXNPFEDSA-N
MW549.45 g/mol
LogP3.02
Rot. Bonds4

About (5-bromothiophen-2-yl) N-[(3R)-1-[4-(4-acetylpiperazine-1-carbonyl)-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate

(5-bromothiophen-2-yl) N-[(3R)-1-[4-(4-acetylpiperazine-1-carbonyl)-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate (PubChem CID 67525696) has the molecular formula C23H25BrN4O5S and a molecular weight of 549.45 g/mol. Its IUPAC name is (5-bromothiophen-2-yl) N-[(3R)-1-[4-(4-acetylpiperazine-1-carbonyl)-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name(5-bromothiophen-2-yl) N-[(3R)-1-[4-(4-acetylpiperazine-1-carbonyl)-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate
PubChem CID67525696
Molecular FormulaC23H25BrN4O5S
Molecular Weight549.45 g/mol
Exact Mass548.07
IUPAC Name(5-bromothiophen-2-yl) N-[(3R)-1-[4-(4-acetylpiperazine-1-carbonyl)-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate
SMILESCC(=O)N1CCN(C(=O)c2ccc(N3C[C@H](NC(=O)Oc4ccc(Br)s4)CC3=O)cc2C)CC1
InChIInChI=1S/C23H25BrN4O5S/c1-14-11-17(3-4-18(14)22(31)27-9-7-26(8-10-27)15(2)29)28-13-16(12-20(28)30)25-23(32)33-21-6-5-19(24)34-21/h3-6,11,16H,7-10,12-13H2,1-2H3,(H,25,32)/t16-/m1/s1
InChIKeyYABUAEZLIIXRHF-MRXNPFEDSA-N
XLogP3.02
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.45
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(5-bromothiophen-2-yl) N-[1-[4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate
CID 67526530
(5-bromothiophen-2-yl) N-[1-[4-[2-(3-hydroxypropyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate
CID 67527098
5-bromo-N-[1-[3-methyl-4-(2-methylmorpholine-4-carbonyl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 58713416
5-bromo-N-[1-[4-[4-[3-(ethylamino)propyl]piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 58713447
N-[1-[4-(4-hydroxypiperidine-1-carbonyl)-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-methylthiophene-2-carboxamide
CID 70894663
(5-bromothiophen-2-yl) N-[1-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]-5-oxopyrrolidin-3-yl]carbamate
CID 67525648
N-[1-[4-[3-(2-aminoethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide
CID 58713429
CID 89075726
CID 89075726
N-[1-[4-[2-(aminomethyl)piperidine-1-carbonyl]-3-methylphenyl]-5-oxopyrrolidin-3-yl]-5-bromothiophene-2-carboxamide
CID 58713494
5-bromo-N-[1-[3-methyl-4-[methyl-[2-(methylamino)ethyl]carbamoyl]phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 58713461
(5-bromothiophen-2-yl) N-[(3R,4R)-4-methyl-1-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]-5-oxopyrrolidin-3-yl]carbamate
CID 69378446
5-bromo-N-[(3R)-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)phenyl]-5-oxopyrrolidin-3-yl]thiophene-2-carboxamide
CID 69075657

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl) N-[(3R)-1-[4-(4-acetylpiperazine-1-carbonyl)-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of (5-bromothiophen-2-yl) N-[(3R)-1-[4-(4-acetylpiperazine-1-carbonyl)-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate (CID 67525696) is (5-bromothiophen-2-yl) N-[(3R)-1-[4-(4-acetylpiperazine-1-carbonyl)-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for (5-bromothiophen-2-yl) N-[(3R)-1-[4-(4-acetylpiperazine-1-carbonyl)-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for (5-bromothiophen-2-yl) N-[(3R)-1-[4-(4-acetylpiperazine-1-carbonyl)-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate is CC(=O)N1CCN(C(=O)c2ccc(N3C[C@H](NC(=O)Oc4ccc(Br)s4)CC3=O)cc2C)CC1.
What is the InChIKey of (5-bromothiophen-2-yl) N-[(3R)-1-[4-(4-acetylpiperazine-1-carbonyl)-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate?
The InChIKey is YABUAEZLIIXRHF-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H25BrN4O5S/c1-14-11-17(3-4-18(14)22(31)27-9-7-26(8-10-27)15(2)29)28-13-16(12-20(28)30)25-23(32)33-21-6-5-19(24)34-21/h3-6,11,16H,7-10,12-13H2,1-2H3,(H,25,32)/t16-/m1/s1.
What are the key properties of (5-bromothiophen-2-yl) N-[(3R)-1-[4-(4-acetylpiperazine-1-carbonyl)-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate?
(5-bromothiophen-2-yl) N-[(3R)-1-[4-(4-acetylpiperazine-1-carbonyl)-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate has a molecular weight of 549.45 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl) N-[(3R)-1-[4-(4-acetylpiperazine-1-carbonyl)-3-methylphenyl]-5-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 67525696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).