5-chloro-2-N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide

C27H29Cl3N6O3S — CID 151993888

About 5-chloro-2-N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide

5-chloro-2-N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide (PubChem CID 151993888) has the molecular formula C27H29Cl3N6O3S and a molecular weight of 623.99 g/mol. Its IUPAC name is 5-chloro-2-N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide.

Molecular Properties

• Compound Name: 5-chloro-2-N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide
• PubChem CID: 151993888
• Molecular Formula: C27H29Cl3N6O3S
• Molecular Weight: 623.99 g/mol
• Exact Mass: 622.11
• IUPAC Name: 5-chloro-2-N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide
• SMILES: CN1CCN(Cc2csc(NC(=O)c3c(C(=O)Nc4ccc(Cl)cn4)cc(Cl)cc3N3CCOCC3)c2Cl)CC1
• InChI: InChI=1S/C27H29Cl3N6O3S/c1-34-4-6-35(7-5-34)15-17-16-40-27(24(17)30)33-26(38)23-20(25(37)32-22-3-2-18(28)14-31-22)12-19(29)13-21(23)36-8-10-39-11-9-36/h2-3,12-14,16H,4-11,15H2,1H3,(H,33,38)(H,31,32,37)
• InChIKey: UFGMFYSRSLDRHU-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.99
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide?

The IUPAC name of 5-chloro-2-N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide (CID 151993888) is 5-chloro-2-N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide.

What is the SMILES notation for 5-chloro-2-N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide?

The canonical SMILES for 5-chloro-2-N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide is CN1CCN(Cc2csc(NC(=O)c3c(C(=O)Nc4ccc(Cl)cn4)cc(Cl)cc3N3CCOCC3)c2Cl)CC1.

What is the InChIKey of 5-chloro-2-N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide?

The InChIKey is UFGMFYSRSLDRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl3N6O3S/c1-34-4-6-35(7-5-34)15-17-16-40-27(24(17)30)33-26(38)23-20(25(37)32-22-3-2-18(28)14-31-22)12-19(29)13-21(23)36-8-10-39-11-9-36/h2-3,12-14,16H,4-11,15H2,1H3,(H,33,38)(H,31,32,37).

What are the key properties of 5-chloro-2-N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide?

5-chloro-2-N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide has a molecular weight of 623.99 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]thiophen-2-yl]-1-N-(5-chloro-2-pyridinyl)-3-morpholin-4-ylbenzene-1,2-dicarboxamide is sourced from PubChem (CID 151993888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).