(5-bromothiophen-2-yl) N-[1-[3-bromo-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate

C20H22Br2N4O4S — CID 90760184

IUPAC(5-bromothiophen-2-yl) N-[1-[3-bromo-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCN1CCN(c2ccc(NC(=O)C(C)(C)NC(=O)Oc3ccc(Br)s3)cc2Br)C(=O)C1
InChIInChI=1S/C20H22Br2N4O4S/c1-20(2,24-19(29)30-17-7-6-15(22)31-17)18(28)23-12-4-5-14(13(21)10-12)26-9-8-25(3)11-16(26)27/h4-7,10H,8-9,11H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyVPOWKCDEYGUFKZ-UHFFFAOYSA-N
MW574.30 g/mol
LogP4.06
Rot. Bonds5

About (5-bromothiophen-2-yl) N-[1-[3-bromo-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate

(5-bromothiophen-2-yl) N-[1-[3-bromo-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 90760184) has the molecular formula C20H22Br2N4O4S and a molecular weight of 574.30 g/mol. Its IUPAC name is (5-bromothiophen-2-yl) N-[1-[3-bromo-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name(5-bromothiophen-2-yl) N-[1-[3-bromo-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID90760184
Molecular FormulaC20H22Br2N4O4S
Molecular Weight574.30 g/mol
Exact Mass571.97
IUPAC Name(5-bromothiophen-2-yl) N-[1-[3-bromo-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCN1CCN(c2ccc(NC(=O)C(C)(C)NC(=O)Oc3ccc(Br)s3)cc2Br)C(=O)C1
InChIInChI=1S/C20H22Br2N4O4S/c1-20(2,24-19(29)30-17-7-6-15(22)31-17)18(28)23-12-4-5-14(13(21)10-12)26-9-8-25(3)11-16(26)27/h4-7,10H,8-9,11H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyVPOWKCDEYGUFKZ-UHFFFAOYSA-N
XLogP4.06
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.30
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 69478069
(5-chlorothiophen-2-yl) N-[1-[3-chloro-4-(3-oxomorpholin-4-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate
CID 91569108
(5-ethynylthiophen-2-yl) N-[2-methyl-1-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]-1-oxopropan-2-yl]carbamate
CID 87407318
(5-bromothiophen-2-yl) N-[1-[[3-bromo-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 90983061
(5-chlorothiophen-2-yl) N-[2-methyl-1-[4-(4-methyl-1,4-diazepan-1-yl)-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl]carbamate
CID 69491165
5-bromo-N-[2-methyl-1-oxo-1-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propan-2-yl]thiophene-2-carboxamide
CID 69058430
5-bromo-N-[2-methyl-1-[3-methyl-4-(6-oxo-2,5-dihydropyridin-1-yl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 69053527
(5-ethynylthiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-oxo-1,3-diazinan-1-yl)anilino]-1-oxopropan-2-yl]carbamate
CID 91271888
(5-chlorothiophen-2-yl) N-[2-methyl-1-[3-methyl-4-(2-methylpyrrolidine-1-carbonyl)anilino]-1-oxopropan-2-yl]carbamate
CID 91447784
5-bromo-N-[1-[4-(1,1-dioxo-1,2,5-thiadiazinan-2-yl)-3-methylanilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 69056999
(5-bromothiophen-2-yl) N-[1-acetyl-4-[[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]piperidin-4-yl]carbamate
CID 91387562
(5-bromothiophen-2-yl) N-[1-[[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)phenyl]carbamoyl]cyclopentyl]carbamate
CID 90810431

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl) N-[1-[3-bromo-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of (5-bromothiophen-2-yl) N-[1-[3-bromo-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 90760184) is (5-bromothiophen-2-yl) N-[1-[3-bromo-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for (5-bromothiophen-2-yl) N-[1-[3-bromo-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for (5-bromothiophen-2-yl) N-[1-[3-bromo-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate is CN1CCN(c2ccc(NC(=O)C(C)(C)NC(=O)Oc3ccc(Br)s3)cc2Br)C(=O)C1.
What is the InChIKey of (5-bromothiophen-2-yl) N-[1-[3-bromo-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is VPOWKCDEYGUFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Br2N4O4S/c1-20(2,24-19(29)30-17-7-6-15(22)31-17)18(28)23-12-4-5-14(13(21)10-12)26-9-8-25(3)11-16(26)27/h4-7,10H,8-9,11H2,1-3H3,(H,23,28)(H,24,29).
What are the key properties of (5-bromothiophen-2-yl) N-[1-[3-bromo-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate?
(5-bromothiophen-2-yl) N-[1-[3-bromo-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 574.30 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl) N-[1-[3-bromo-4-(4-methyl-2-oxopiperazin-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 90760184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).