5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide

C23H21Cl2N5O3 — CID 18727846

IUPAC5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C23H21Cl2N5O3/c1-30(2)21(26)13-4-6-14(7-5-13)22(31)29-20-17(10-16(25)11-18(20)33-3)23(32)28-19-9-8-15(24)12-27-19/h4-12,26H,1-3H3,(H,29,31)(H,27,28,32)/b26-21-
InChIKeyCTFBBTHVZUPXPW-QLYXXIJNSA-N
MW486.36 g/mol
LogP4.79
Rot. Bonds6

About 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide

5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide (PubChem CID 18727846) has the molecular formula C23H21Cl2N5O3 and a molecular weight of 486.36 g/mol. Its IUPAC name is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide
PubChem CID18727846
Molecular FormulaC23H21Cl2N5O3
Molecular Weight486.36 g/mol
Exact Mass485.10
IUPAC Name5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C
InChIInChI=1S/C23H21Cl2N5O3/c1-30(2)21(26)13-4-6-14(7-5-13)22(31)29-20-17(10-16(25)11-18(20)33-3)23(32)28-19-9-8-15(24)12-27-19/h4-12,26H,1-3H3,(H,29,31)(H,27,28,32)/b26-21-
InChIKeyCTFBBTHVZUPXPW-QLYXXIJNSA-N
XLogP4.79
TPSA107.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.36
LogP ≤ 54.79
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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Related Compounds

Betrixaban
CID 10275777
ZK-814048
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ZK-810388
CID 3400921
3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carbamoyl]-6-methoxyphenyl}-4-[(diethylamino)methyl]thiophene-2-carboxamide
CID 9893544
3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carbamoyl]-6-methoxyphenyl}-4-[(4-methylpiperazin-1-yl)methyl]thiophene-2-carboxamide
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4-(aminomethyl)-3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carbamoyl]-6-methoxyphenyl}thiophene-2-carboxamide
CID 16731824
3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carbamoyl]-6-methoxyphenyl}-4-[(ethylamino)methyl]thiophene-2-carboxamide
CID 16731827
3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carbamoyl]-6-methoxyphenyl}-4-{[ethyl(methyl)amino]methyl}thiophene-2-carboxamide
CID 16731976
3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carbamoyl]-6-methoxyphenyl}-4-(pyrrolidin-1-ylmethyl)thiophene-2-carboxamide
CID 16731978
3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carbamoyl]-6-methoxyphenyl}-4-{[(2-hydroxyethyl)(methyl)amino]methyl}thiophene-2-carboxamide
CID 16731980
3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carbamoyl]-6-methoxyphenyl}-4-{[(3-hydroxypropyl)(methyl)amino]methyl}thiophene-2-carboxamide
CID 16732121
3-chloro-N-{4-chloro-2-[(5-chloropyridin-2-yl)carbamoyl]-6-methoxyphenyl}-4-{[(2-hydroxypropyl)(methyl)amino]methyl}thiophene-2-carboxamide
CID 16732123

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide?
The IUPAC name of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide (CID 18727846) is 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide.
What is the SMILES notation for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide?
The canonical SMILES for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide is [H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)N(C)C.
What is the InChIKey of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide?
The InChIKey is CTFBBTHVZUPXPW-QLYXXIJNSA-N. The full InChI is InChI=1S/C23H21Cl2N5O3/c1-30(2)21(26)13-4-6-14(7-5-13)22(31)29-20-17(10-16(25)11-18(20)33-3)23(32)28-19-9-8-15(24)12-27-19/h4-12,26H,1-3H3,(H,29,31)(H,27,28,32)/b26-21-.
What are the key properties of 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide?
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide has a molecular weight of 486.36 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-3-methoxybenzamide is sourced from PubChem (CID 18727846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).