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

C19H23BrN4O4S2 — CID 69056999

IUPAC5-bromo-N-[1-[4-(1,1-dioxo-1,2,5-thiadiazinan-2-yl)-3-methylanilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)C(C)(C)NC(=O)c2ccc(Br)s2)ccc1N1CCNCS1(=O)=O
InChIInChI=1S/C19H23BrN4O4S2/c1-12-10-13(4-5-14(12)24-9-8-21-11-30(24,27)28)22-18(26)19(2,3)23-17(25)15-6-7-16(20)29-15/h4-7,10,21H,8-9,11H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyIIXTUOLINKHJLE-UHFFFAOYSA-N
MW515.46 g/mol
LogP2.66
Rot. Bonds5

About 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

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 (PubChem CID 69056999) has the molecular formula C19H23BrN4O4S2 and a molecular weight of 515.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-bromo-N-[1-[4-(1,1-dioxo-1,2,5-thiadiazinan-2-yl)-3-methylanilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide
PubChem CID69056999
Molecular FormulaC19H23BrN4O4S2
Molecular Weight515.46 g/mol
Exact Mass514.03
IUPAC Name5-bromo-N-[1-[4-(1,1-dioxo-1,2,5-thiadiazinan-2-yl)-3-methylanilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide
SMILESCc1cc(NC(=O)C(C)(C)NC(=O)c2ccc(Br)s2)ccc1N1CCNCS1(=O)=O
InChIInChI=1S/C19H23BrN4O4S2/c1-12-10-13(4-5-14(12)24-9-8-21-11-30(24,27)28)22-18(26)19(2,3)23-17(25)15-6-7-16(20)29-15/h4-7,10,21H,8-9,11H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyIIXTUOLINKHJLE-UHFFFAOYSA-N
XLogP2.66
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.46
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-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-[1-[4-(2,5-dimethyl-2,3-dihydropyrrol-1-yl)anilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 143135405
4-[[2-[(5-chlorothiophene-2-carbonyl)amino]-2-methylpropanoyl]amino]-2-methylbenzoic acid
CID 68637770
5-chloro-N-[2-methyl-1-[3-methyl-4-(thiomorpholine-4-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 58774405
5-chloro-N-[2-methyl-1-[3-methyl-4-(5-oxo-1,4-diazepane-1-carbonyl)anilino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 58774368
N-[1-(4-fluoroanilino)-2-methyl-1-oxopropan-2-yl]-5-methylthiophene-2-carboxamide
CID 167062663
(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
2-amino-N-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)-4-methylphenyl]-2-methylpentanamide
CID 119798780
5-chloro-N-[1-[4-(3-hydroxypiperidine-1-carbonyl)-3-methylanilino]-2-methyl-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 58774410
1-(5-bromothiophen-2-yl)-2-methyl-2-piperazin-1-ylpropan-1-one
CID 116924126
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(NC(=O)C(C)(C)NC(=O)c2ccc(Br)s2)ccc1N1CCNCS1(=O)=O.
What is the InChIKey of 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?
The InChIKey is IIXTUOLINKHJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4O4S2/c1-12-10-13(4-5-14(12)24-9-8-21-11-30(24,27)28)22-18(26)19(2,3)23-17(25)15-6-7-16(20)29-15/h4-7,10,21H,8-9,11H2,1-3H3,(H,22,26)(H,23,25).
What are the key properties of 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?
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 has a molecular weight of 515.46 g/mol, XLogP of 2.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69056999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).