3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[4,5-dihydro-1,3-oxazol-2-yl(methyl)amino]methyl]thiophene-2-carboxamide

C23H20Cl3N5O4S — CID 3400921

IUPAC3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[4,5-dihydro-1,3-oxazol-2-yl(methyl)amino]methyl]thiophene-2-carboxamide
SMILESCOc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCO2)c1Cl
InChIInChI=1S/C23H20Cl3N5O4S/c1-31(23-27-5-6-35-23)10-12-11-36-20(18(12)26)22(33)30-19-15(7-14(25)8-16(19)34-2)21(32)29-17-4-3-13(24)9-28-17/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,30,33)(H,28,29,32)
InChIKeyFBXIHZSULWMHJY-UHFFFAOYSA-N
MW568.87 g/mol
LogP5.43
Rot. Bonds7

About 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[4,5-dihydro-1,3-oxazol-2-yl(methyl)amino]methyl]thiophene-2-carboxamide

3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[4,5-dihydro-1,3-oxazol-2-yl(methyl)amino]methyl]thiophene-2-carboxamide (PubChem CID 3400921) has the molecular formula C23H20Cl3N5O4S and a molecular weight of 568.87 g/mol. Its IUPAC name is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[4,5-dihydro-1,3-oxazol-2-yl(methyl)amino]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[4,5-dihydro-1,3-oxazol-2-yl(methyl)amino]methyl]thiophene-2-carboxamide
PubChem CID3400921
Molecular FormulaC23H20Cl3N5O4S
Molecular Weight568.87 g/mol
Exact Mass567.03
IUPAC Name3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[4,5-dihydro-1,3-oxazol-2-yl(methyl)amino]methyl]thiophene-2-carboxamide
SMILESCOc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCO2)c1Cl
InChIInChI=1S/C23H20Cl3N5O4S/c1-31(23-27-5-6-35-23)10-12-11-36-20(18(12)26)22(33)30-19-15(7-14(25)8-16(19)34-2)21(32)29-17-4-3-13(24)9-28-17/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,30,33)(H,28,29,32)
InChIKeyFBXIHZSULWMHJY-UHFFFAOYSA-N
XLogP5.43
TPSA105.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.87
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[4,5-dihydro-1,3-oxazol-2-yl(methyl)amino]methyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[4,5-dihydro-1,3-oxazol-2-yl(methyl)amino]methyl]thiophene-2-carboxamide (CID 3400921) is 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[4,5-dihydro-1,3-oxazol-2-yl(methyl)amino]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[4,5-dihydro-1,3-oxazol-2-yl(methyl)amino]methyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[4,5-dihydro-1,3-oxazol-2-yl(methyl)amino]methyl]thiophene-2-carboxamide is COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCO2)c1Cl.
What is the InChIKey of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[4,5-dihydro-1,3-oxazol-2-yl(methyl)amino]methyl]thiophene-2-carboxamide?
The InChIKey is FBXIHZSULWMHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3N5O4S/c1-31(23-27-5-6-35-23)10-12-11-36-20(18(12)26)22(33)30-19-15(7-14(25)8-16(19)34-2)21(32)29-17-4-3-13(24)9-28-17/h3-4,7-9,11H,5-6,10H2,1-2H3,(H,30,33)(H,28,29,32).
What are the key properties of 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[4,5-dihydro-1,3-oxazol-2-yl(methyl)amino]methyl]thiophene-2-carboxamide?
3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[4,5-dihydro-1,3-oxazol-2-yl(methyl)amino]methyl]thiophene-2-carboxamide has a molecular weight of 568.87 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-methoxyphenyl]-4-[[4,5-dihydro-1,3-oxazol-2-yl(methyl)amino]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 3400921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).