N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide

C25H24ClFN6O3S — CID 11272712

IUPACN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC(=O)NC)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C
InChIInChI=1S/C25H24ClFN6O3S/c1-29-22(34)13-37-16-6-8-20(18(11-16)25(36)32-21-9-5-15(26)12-30-21)31-24(35)17-7-4-14(10-19(17)27)23(28)33(2)3/h4-12,28H,13H2,1-3H3,(H,29,34)(H,31,35)(H,30,32,36)/b28-23-
InChIKeyHKYWNOQJXYXWQQ-NFFVHWSESA-N
MW543.02 g/mol
LogP4.10
Rot. Bonds8

About N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide

N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide (PubChem CID 11272712) has the molecular formula C25H24ClFN6O3S and a molecular weight of 543.02 g/mol. Its IUPAC name is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
PubChem CID11272712
Molecular FormulaC25H24ClFN6O3S
Molecular Weight543.02 g/mol
Exact Mass542.13
IUPAC NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC(=O)NC)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C
InChIInChI=1S/C25H24ClFN6O3S/c1-29-22(34)13-37-16-6-8-20(18(11-16)25(36)32-21-9-5-15(26)12-30-21)31-24(35)17-7-4-14(10-19(17)27)23(28)33(2)3/h4-12,28H,13H2,1-3H3,(H,29,34)(H,31,35)(H,30,32,36)/b28-23-
InChIKeyHKYWNOQJXYXWQQ-NFFVHWSESA-N
XLogP4.10
TPSA127.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.02
LogP ≤ 54.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloropyridin-2-yl)-2-[((4-((4-methylpiperazin-1-yl)methyl)chlorothiophen-2-yl)carbonyl)amino]-5-chlorobenzamide
CID 16731823
{4-[4-Chloro-2-(5-chloro-pyridin-2-ylcarbamoyl)-phenylcarbamoyl]-benzyl}-trimethyl-ammonium
CID 9959749
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethynylbenzamide
CID 10114497
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)-benzamido)benzamide
CID 10137016
N-(4-chloro-2-(5-chloropyridin-2-ylcarbamoyl)phenyl)-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide
CID 10205659
5-chloro-N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)benzamide
CID 10297977
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-methylbenzamide
CID 18728123
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[[(N,N'-dimethylcarbamimidoyl)-methylamino]methyl]benzoyl]amino]benzamide
CID 44385842
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-[[methyl-(N'-methylcarbamimidoyl)amino]methyl]benzoyl]amino]benzamide
CID 44385998
2-[[4-[[carbamimidoyl(methyl)amino]methyl]benzoyl]amino]-5-chloro-N-(5-chloro-2-pyridinyl)benzamide
CID 44386059
2-{4-[(Acetimidoyl-methyl-amino)-methyl]-benzoylamino}-5-chloro-N-(5-chloro-pyridin-2-yl)-benzamide
CID 44386934
N-(5-chloro-2-pyridinyl)-2-[[4-(2-oxo-1-pyridinyl)benzoyl]amino]benzamide
CID 44449443

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
The IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide (CID 11272712) is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide.
What is the SMILES notation for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
The canonical SMILES for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC(=O)NC)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1)N(C)C.
What is the InChIKey of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
The InChIKey is HKYWNOQJXYXWQQ-NFFVHWSESA-N. The full InChI is InChI=1S/C25H24ClFN6O3S/c1-29-22(34)13-37-16-6-8-20(18(11-16)25(36)32-21-9-5-15(26)12-30-21)31-24(35)17-7-4-14(10-19(17)27)23(28)33(2)3/h4-12,28H,13H2,1-3H3,(H,29,34)(H,31,35)(H,30,32,36)/b28-23-.
What are the key properties of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide?
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide has a molecular weight of 543.02 g/mol, XLogP of 4.10, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-[2-(methylamino)-2-oxoethyl]sulfanylphenyl]-4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzamide is sourced from PubChem (CID 11272712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).