N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(2-oxo-2-piperazin-1-ylethyl)sulfanylphenyl]-2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzamide

C29H29ClFN7O3S — CID 11365505

IUPACN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(2-oxo-2-piperazin-1-ylethyl)sulfanylphenyl]-2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzamide
SMILESCN1CCN=C1c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCNCC3)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C29H29ClFN7O3S/c1-37-11-10-33-27(37)18-2-5-21(23(31)14-18)28(40)35-24-6-4-20(42-17-26(39)38-12-8-32-9-13-38)15-22(24)29(41)36-25-7-3-19(30)16-34-25/h2-7,14-16,32H,8-13,17H2,1H3,(H,35,40)(H,34,36,41)
InChIKeyATGHMVAGDHXKNA-UHFFFAOYSA-N
MW610.12 g/mol
LogP3.59
Rot. Bonds8

About N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(2-oxo-2-piperazin-1-ylethyl)sulfanylphenyl]-2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzamide

N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(2-oxo-2-piperazin-1-ylethyl)sulfanylphenyl]-2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzamide (PubChem CID 11365505) has the molecular formula C29H29ClFN7O3S and a molecular weight of 610.12 g/mol. Its IUPAC name is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(2-oxo-2-piperazin-1-ylethyl)sulfanylphenyl]-2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(2-oxo-2-piperazin-1-ylethyl)sulfanylphenyl]-2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzamide
PubChem CID11365505
Molecular FormulaC29H29ClFN7O3S
Molecular Weight610.12 g/mol
Exact Mass609.17
IUPAC NameN-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(2-oxo-2-piperazin-1-ylethyl)sulfanylphenyl]-2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzamide
SMILESCN1CCN=C1c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCNCC3)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1
InChIInChI=1S/C29H29ClFN7O3S/c1-37-11-10-33-27(37)18-2-5-21(23(31)14-18)28(40)35-24-6-4-20(42-17-26(39)38-12-8-32-9-13-38)15-22(24)29(41)36-25-7-3-19(30)16-34-25/h2-7,14-16,32H,8-13,17H2,1H3,(H,35,40)(H,34,36,41)
InChIKeyATGHMVAGDHXKNA-UHFFFAOYSA-N
XLogP3.59
TPSA119.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.12
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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
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-chloro-pyridin-2-yl)-2-(4-{[methyl-(1-methyl-4,5-dihydro-1H-imidazol-2-yl)-amino]-methyl}-benzoylamino)-benzamide
CID 18727836
5-chloro-N-(5-chloropyridin-2-yl)-2-(4-((2-iminoimidazolidin-1-yl)methyl)benzamido)benzamide
CID 44385679
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-methylsulfanylbenzamide
CID 44565740
N-(4-chloro-2-(5-chloropyridin-2-ylcarbamoyl)phenyl)-4-(N,N-dimethylcarbamimidoyl)thiophene-2-carboxamide
CID 44565787
N-(5-chloropyridin-2-yl)-2-(4-(imino(thiomorpholino)methyl)benzamido)benzamide
CID 9826433
N-(5-chloropyridin-2-yl)-2-(4-(1-methyl-4,5-dihydro-1H-imidazol-2-yl)benzamido)benzamide
CID 10113744
5-chloro-N-(5-chloropyridin-2-yl)-2-(4-(1-methyl-4,5-dihydro-1H-imidazol-2-yl)benzamido)benzamide
CID 10162145
N-(5-chloropyridin-2-yl)-2-(4-(imino(piperidin-1-yl)methyl)benzamido)benzamide
CID 10183134
N-(5-chloropyridin-2-yl)-2-(4-(N,N-dimethylcarbamimidoyl)benzamido)-5-fluorobenzamide
CID 10225234

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(2-oxo-2-piperazin-1-ylethyl)sulfanylphenyl]-2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzamide?
The IUPAC name of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(2-oxo-2-piperazin-1-ylethyl)sulfanylphenyl]-2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzamide (CID 11365505) is N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(2-oxo-2-piperazin-1-ylethyl)sulfanylphenyl]-2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzamide.
What is the SMILES notation for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(2-oxo-2-piperazin-1-ylethyl)sulfanylphenyl]-2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzamide?
The canonical SMILES for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(2-oxo-2-piperazin-1-ylethyl)sulfanylphenyl]-2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzamide is CN1CCN=C1c1ccc(C(=O)Nc2ccc(SCC(=O)N3CCNCC3)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1.
What is the InChIKey of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(2-oxo-2-piperazin-1-ylethyl)sulfanylphenyl]-2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzamide?
The InChIKey is ATGHMVAGDHXKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN7O3S/c1-37-11-10-33-27(37)18-2-5-21(23(31)14-18)28(40)35-24-6-4-20(42-17-26(39)38-12-8-32-9-13-38)15-22(24)29(41)36-25-7-3-19(30)16-34-25/h2-7,14-16,32H,8-13,17H2,1H3,(H,35,40)(H,34,36,41).
What are the key properties of N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(2-oxo-2-piperazin-1-ylethyl)sulfanylphenyl]-2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzamide?
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(2-oxo-2-piperazin-1-ylethyl)sulfanylphenyl]-2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzamide has a molecular weight of 610.12 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-(2-oxo-2-piperazin-1-ylethyl)sulfanylphenyl]-2-fluoro-4-(1-methyl-4,5-dihydroimidazol-2-yl)benzamide is sourced from PubChem (CID 11365505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).