N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethylsulfanylbenzamide

C24H24ClN5O2S — CID 44565746

IUPACN-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethylsulfanylbenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C24H24ClN5O2S/c1-4-33-18-10-11-20(19(13-18)24(32)29-21-12-9-17(25)14-27-21)28-23(31)16-7-5-15(6-8-16)22(26)30(2)3/h5-14,26H,4H2,1-3H3,(H,28,31)(H,27,29,32)/b26-22-
InChIKeyQOTJWMOUCVZFKE-ROMGYVFFSA-N
MW482.01 g/mol
LogP5.24
Rot. Bonds7

About N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethylsulfanylbenzamide

N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethylsulfanylbenzamide (PubChem CID 44565746) has the molecular formula C24H24ClN5O2S and a molecular weight of 482.01 g/mol. Its IUPAC name is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethylsulfanylbenzamide.

Molecular Properties

Compound NameN-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethylsulfanylbenzamide
PubChem CID44565746
Molecular FormulaC24H24ClN5O2S
Molecular Weight482.01 g/mol
Exact Mass481.13
IUPAC NameN-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethylsulfanylbenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C24H24ClN5O2S/c1-4-33-18-10-11-20(19(13-18)24(32)29-21-12-9-17(25)14-27-21)28-23(31)16-7-5-15(6-8-16)22(26)30(2)3/h5-14,26H,4H2,1-3H3,(H,28,31)(H,27,29,32)/b26-22-
InChIKeyQOTJWMOUCVZFKE-ROMGYVFFSA-N
XLogP5.24
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.01
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethylsulfanylbenzamide?
The IUPAC name of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethylsulfanylbenzamide (CID 44565746) is N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethylsulfanylbenzamide.
What is the SMILES notation for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethylsulfanylbenzamide?
The canonical SMILES for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethylsulfanylbenzamide is [H]/N=C(/c1ccc(C(=O)Nc2ccc(SCC)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.
What is the InChIKey of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethylsulfanylbenzamide?
The InChIKey is QOTJWMOUCVZFKE-ROMGYVFFSA-N. The full InChI is InChI=1S/C24H24ClN5O2S/c1-4-33-18-10-11-20(19(13-18)24(32)29-21-12-9-17(25)14-27-21)28-23(31)16-7-5-15(6-8-16)22(26)30(2)3/h5-14,26H,4H2,1-3H3,(H,28,31)(H,27,29,32)/b26-22-.
What are the key properties of N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethylsulfanylbenzamide?
N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethylsulfanylbenzamide has a molecular weight of 482.01 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-5-ethylsulfanylbenzamide is sourced from PubChem (CID 44565746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).