4-[5-[3-methyl-5-[(4-piperidin-4-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one

C24H29N7O2S — CID 53251708

IUPAC4-[5-[3-methyl-5-[(4-piperidin-4-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one
SMILESCc1cc(Nc2nccc(OC3CCNCC3)n2)cc(-c2cnc(N3CCCNC(=O)C3)s2)c1
InChIInChI=1S/C24H29N7O2S/c1-16-11-17(20-14-28-24(34-20)31-10-2-6-26-21(32)15-31)13-18(12-16)29-23-27-9-5-22(30-23)33-19-3-7-25-8-4-19/h5,9,11-14,19,25H,2-4,6-8,10,15H2,1H3,(H,26,32)(H,27,29,30)
InChIKeyFGLSKDBSWWRBIN-UHFFFAOYSA-N
MW479.61 g/mol
LogP3.11
Rot. Bonds6

About 4-[5-[3-methyl-5-[(4-piperidin-4-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one

4-[5-[3-methyl-5-[(4-piperidin-4-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one (PubChem CID 53251708) has the molecular formula C24H29N7O2S and a molecular weight of 479.61 g/mol. Its IUPAC name is 4-[5-[3-methyl-5-[(4-piperidin-4-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[5-[3-methyl-5-[(4-piperidin-4-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one
PubChem CID53251708
Molecular FormulaC24H29N7O2S
Molecular Weight479.61 g/mol
Exact Mass479.21
IUPAC Name4-[5-[3-methyl-5-[(4-piperidin-4-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one
SMILESCc1cc(Nc2nccc(OC3CCNCC3)n2)cc(-c2cnc(N3CCCNC(=O)C3)s2)c1
InChIInChI=1S/C24H29N7O2S/c1-16-11-17(20-14-28-24(34-20)31-10-2-6-26-21(32)15-31)13-18(12-16)29-23-27-9-5-22(30-23)33-19-3-7-25-8-4-19/h5,9,11-14,19,25H,2-4,6-8,10,15H2,1H3,(H,26,32)(H,27,29,30)
InChIKeyFGLSKDBSWWRBIN-UHFFFAOYSA-N
XLogP3.11
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.61
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-methyl-5-[(4-piperidin-4-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one?
The IUPAC name of 4-[5-[3-methyl-5-[(4-piperidin-4-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one (CID 53251708) is 4-[5-[3-methyl-5-[(4-piperidin-4-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[5-[3-methyl-5-[(4-piperidin-4-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[5-[3-methyl-5-[(4-piperidin-4-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one is Cc1cc(Nc2nccc(OC3CCNCC3)n2)cc(-c2cnc(N3CCCNC(=O)C3)s2)c1.
What is the InChIKey of 4-[5-[3-methyl-5-[(4-piperidin-4-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one?
The InChIKey is FGLSKDBSWWRBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2S/c1-16-11-17(20-14-28-24(34-20)31-10-2-6-26-21(32)15-31)13-18(12-16)29-23-27-9-5-22(30-23)33-19-3-7-25-8-4-19/h5,9,11-14,19,25H,2-4,6-8,10,15H2,1H3,(H,26,32)(H,27,29,30).
What are the key properties of 4-[5-[3-methyl-5-[(4-piperidin-4-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one?
4-[5-[3-methyl-5-[(4-piperidin-4-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one has a molecular weight of 479.61 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-methyl-5-[(4-piperidin-4-yloxypyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]-1,4-diazepan-2-one is sourced from PubChem (CID 53251708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).