1-[2-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]piperidine-4-carboxamide

C28H28Cl2N6O5S — CID 25269873

IUPAC1-[2-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]piperidine-4-carboxamide
SMILESCS(=O)(=NC(=O)CN1CCC(C(N)=O)CC1)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C28H28Cl2N6O5S/c1-42(41,35-25(37)16-36-12-10-17(11-13-36)26(31)38)21-6-2-18(3-7-21)27(39)33-23-8-4-19(29)14-22(23)28(40)34-24-9-5-20(30)15-32-24/h2-9,14-15,17H,10-13,16H2,1H3,(H2,31,38)(H,33,39)(H,32,34,40)
InChIKeyHJKQYEHOXVAJRU-UHFFFAOYSA-N
MW631.54 g/mol
LogP4.07
Rot. Bonds8

About 1-[2-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]piperidine-4-carboxamide

1-[2-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]piperidine-4-carboxamide (PubChem CID 25269873) has the molecular formula C28H28Cl2N6O5S and a molecular weight of 631.54 g/mol. Its IUPAC name is 1-[2-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]piperidine-4-carboxamide
PubChem CID25269873
Molecular FormulaC28H28Cl2N6O5S
Molecular Weight631.54 g/mol
Exact Mass630.12
IUPAC Name1-[2-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]piperidine-4-carboxamide
SMILESCS(=O)(=NC(=O)CN1CCC(C(N)=O)CC1)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIInChI=1S/C28H28Cl2N6O5S/c1-42(41,35-25(37)16-36-12-10-17(11-13-36)26(31)38)21-6-2-18(3-7-21)27(39)33-23-8-4-19(29)14-22(23)28(40)34-24-9-5-20(30)15-32-24/h2-9,14-15,17H,10-13,16H2,1H3,(H2,31,38)(H,33,39)(H,32,34,40)
InChIKeyHJKQYEHOXVAJRU-UHFFFAOYSA-N
XLogP4.07
TPSA163.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.54
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[2-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]piperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]piperidine-4-carboxamide (CID 25269873) is 1-[2-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]piperidine-4-carboxamide is CS(=O)(=NC(=O)CN1CCC(C(N)=O)CC1)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1.
What is the InChIKey of 1-[2-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]piperidine-4-carboxamide?
The InChIKey is HJKQYEHOXVAJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N6O5S/c1-42(41,35-25(37)16-36-12-10-17(11-13-36)26(31)38)21-6-2-18(3-7-21)27(39)33-23-8-4-19(29)14-22(23)28(40)34-24-9-5-20(30)15-32-24/h2-9,14-15,17H,10-13,16H2,1H3,(H2,31,38)(H,33,39)(H,32,34,40).
What are the key properties of 1-[2-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]piperidine-4-carboxamide?
1-[2-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]piperidine-4-carboxamide has a molecular weight of 631.54 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]-methyl-oxo-λ6-sulfanylidene]amino]-2-oxoethyl]piperidine-4-carboxamide is sourced from PubChem (CID 25269873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).