2-chloro-4-fluoro-N-[4-methyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide

C23H27ClFN3O3S — CID 55921870

IUPAC2-chloro-4-fluoro-N-[4-methyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)N1CCN(C(=O)CCC(C)C)CC1
InChIInChI=1S/C23H27ClFN3O3S/c1-14(2)4-7-20(29)27-8-10-28(11-9-27)23(31)21-15(3)12-19(32-21)26-22(30)17-6-5-16(25)13-18(17)24/h5-6,12-14H,4,7-11H2,1-3H3,(H,26,30)
InChIKeyYNKTUVZXNWMLSA-UHFFFAOYSA-N
MW480.01 g/mol
LogP4.82
Rot. Bonds6

About 2-chloro-4-fluoro-N-[4-methyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide

2-chloro-4-fluoro-N-[4-methyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide (PubChem CID 55921870) has the molecular formula C23H27ClFN3O3S and a molecular weight of 480.01 g/mol. Its IUPAC name is 2-chloro-4-fluoro-N-[4-methyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-fluoro-N-[4-methyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide
PubChem CID55921870
Molecular FormulaC23H27ClFN3O3S
Molecular Weight480.01 g/mol
Exact Mass479.14
IUPAC Name2-chloro-4-fluoro-N-[4-methyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide
SMILESCc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)N1CCN(C(=O)CCC(C)C)CC1
InChIInChI=1S/C23H27ClFN3O3S/c1-14(2)4-7-20(29)27-8-10-28(11-9-27)23(31)21-15(3)12-19(32-21)26-22(30)17-6-5-16(25)13-18(17)24/h5-6,12-14H,4,7-11H2,1-3H3,(H,26,30)
InChIKeyYNKTUVZXNWMLSA-UHFFFAOYSA-N
XLogP4.82
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]-4-fluorobenzamide
CID 55873977
N-[5-(4-aminopiperidine-1-carbonyl)-4-methylthiophen-2-yl]-2-chloro-4-fluorobenzamide
CID 119374606
2-chloro-4-fluoro-N-[4-methyl-5-[4-(3-methylphenyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide
CID 55789096
tert-butyl N-[1-[5-[(2-chloro-4-fluorobenzoyl)amino]-3-methylthiophene-2-carbonyl]piperidin-4-yl]carbamate
CID 55868367
5-[(2-chloro-4-fluorobenzoyl)amino]-N-[(2R)-2-(ethylamino)propyl]-3-methylthiophene-2-carboxamide
CID 120653979
5-[(2-chloro-4-fluorobenzoyl)amino]-N,3-dimethyl-N-(1-methylpiperidin-4-yl)thiophene-2-carboxamide
CID 112834232
5-[(2-chloro-4-fluorobenzoyl)amino]-N-[2-(ethylamino)ethyl]-3-methylthiophene-2-carboxamide
CID 119506730
2-chloro-N-[5-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-4-methylthiophen-2-yl]benzamide
CID 55830537
2-chloro-N-[5-(3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-4-methylthiophen-2-yl]-4-fluorobenzamide
CID 55875363
5-[(2-chloro-4-fluorobenzoyl)amino]-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-3-methylthiophene-2-carboxamide
CID 56560758
5-[(2-chloro-4-fluorobenzoyl)amino]-N-(4-ethylsulfonylphenyl)-3-methylthiophene-2-carboxamide
CID 55870829
1-[4-(2-chloro-4-fluorobenzoyl)piperazin-1-yl]-3-propan-2-yloxypropan-1-one
CID 51129279

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-N-[4-methyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide?
The IUPAC name of 2-chloro-4-fluoro-N-[4-methyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide (CID 55921870) is 2-chloro-4-fluoro-N-[4-methyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide.
What is the SMILES notation for 2-chloro-4-fluoro-N-[4-methyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide?
The canonical SMILES for 2-chloro-4-fluoro-N-[4-methyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide is Cc1cc(NC(=O)c2ccc(F)cc2Cl)sc1C(=O)N1CCN(C(=O)CCC(C)C)CC1.
What is the InChIKey of 2-chloro-4-fluoro-N-[4-methyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide?
The InChIKey is YNKTUVZXNWMLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClFN3O3S/c1-14(2)4-7-20(29)27-8-10-28(11-9-27)23(31)21-15(3)12-19(32-21)26-22(30)17-6-5-16(25)13-18(17)24/h5-6,12-14H,4,7-11H2,1-3H3,(H,26,30).
What are the key properties of 2-chloro-4-fluoro-N-[4-methyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide?
2-chloro-4-fluoro-N-[4-methyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide has a molecular weight of 480.01 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-fluoro-N-[4-methyl-5-[4-(4-methylpentanoyl)piperazine-1-carbonyl]thiophen-2-yl]benzamide is sourced from PubChem (CID 55921870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).