4-[(1S)-1-[3-[[(2S,3R)-3-(5-chloropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-4-yl]ethyl]-3,5-dimethyl-1,2-oxazole

C24H28ClN7O4S — CID 147383974

IUPAC4-[(1S)-1-[3-[[(2S,3R)-3-(5-chloropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-4-yl]ethyl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(Cl)cn3)n2[C@@H](C)c2c(C)noc2C)n1
InChIInChI=1S/C24H28ClN7O4S/c1-13(23-26-10-18(25)11-27-23)17(5)37(33,34)12-20-29-30-24(19-8-7-9-21(28-19)35-6)32(20)15(3)22-14(2)31-36-16(22)4/h7-11,13,15,17H,12H2,1-6H3/t13-,15-,17-/m0/s1
InChIKeyDLNRSYXXEJYVCS-QRTARXTBSA-N
MW546.05 g/mol
LogP4.11
Rot. Bonds9

About 4-[(1S)-1-[3-[[(2S,3R)-3-(5-chloropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-4-yl]ethyl]-3,5-dimethyl-1,2-oxazole

4-[(1S)-1-[3-[[(2S,3R)-3-(5-chloropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-4-yl]ethyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 147383974) has the molecular formula C24H28ClN7O4S and a molecular weight of 546.05 g/mol. Its IUPAC name is 4-[(1S)-1-[3-[[(2S,3R)-3-(5-chloropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-4-yl]ethyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[(1S)-1-[3-[[(2S,3R)-3-(5-chloropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-4-yl]ethyl]-3,5-dimethyl-1,2-oxazole
PubChem CID147383974
Molecular FormulaC24H28ClN7O4S
Molecular Weight546.05 g/mol
Exact Mass545.16
IUPAC Name4-[(1S)-1-[3-[[(2S,3R)-3-(5-chloropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-4-yl]ethyl]-3,5-dimethyl-1,2-oxazole
SMILESCOc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(Cl)cn3)n2[C@@H](C)c2c(C)noc2C)n1
InChIInChI=1S/C24H28ClN7O4S/c1-13(23-26-10-18(25)11-27-23)17(5)37(33,34)12-20-29-30-24(19-8-7-9-21(28-19)35-6)32(20)15(3)22-14(2)31-36-16(22)4/h7-11,13,15,17H,12H2,1-6H3/t13-,15-,17-/m0/s1
InChIKeyDLNRSYXXEJYVCS-QRTARXTBSA-N
XLogP4.11
TPSA138.78 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.05
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4-[(1S)-1-[3-[[(2S,3R)-3-(5-chloropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-4-yl]ethyl]-3,5-dimethyl-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[3-[[(2S,3R)-3-(5-chloropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-4-yl]ethyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[(1S)-1-[3-[[(2S,3R)-3-(5-chloropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-4-yl]ethyl]-3,5-dimethyl-1,2-oxazole (CID 147383974) is 4-[(1S)-1-[3-[[(2S,3R)-3-(5-chloropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-4-yl]ethyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[(1S)-1-[3-[[(2S,3R)-3-(5-chloropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-4-yl]ethyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[(1S)-1-[3-[[(2S,3R)-3-(5-chloropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-4-yl]ethyl]-3,5-dimethyl-1,2-oxazole is COc1cccc(-c2nnc(CS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(Cl)cn3)n2[C@@H](C)c2c(C)noc2C)n1.
What is the InChIKey of 4-[(1S)-1-[3-[[(2S,3R)-3-(5-chloropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-4-yl]ethyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is DLNRSYXXEJYVCS-QRTARXTBSA-N. The full InChI is InChI=1S/C24H28ClN7O4S/c1-13(23-26-10-18(25)11-27-23)17(5)37(33,34)12-20-29-30-24(19-8-7-9-21(28-19)35-6)32(20)15(3)22-14(2)31-36-16(22)4/h7-11,13,15,17H,12H2,1-6H3/t13-,15-,17-/m0/s1.
What are the key properties of 4-[(1S)-1-[3-[[(2S,3R)-3-(5-chloropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-4-yl]ethyl]-3,5-dimethyl-1,2-oxazole?
4-[(1S)-1-[3-[[(2S,3R)-3-(5-chloropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-4-yl]ethyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 546.05 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[3-[[(2S,3R)-3-(5-chloropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-4-yl]ethyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 147383974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).