N-[3-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-5-fluoro-2-pyridinyl]phenyl]acetamide

C28H28FN7O3S — CID 130364040

IUPACN-[3-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-5-fluoro-2-pyridinyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2cc(CNCC3CCN(c4nccc(C=C5SC(=O)NC5=O)n4)CC3)c(F)cn2)c1
InChIInChI=1S/C28H28FN7O3S/c1-17(37)33-21-4-2-3-19(11-21)24-12-20(23(29)16-32-24)15-30-14-18-6-9-36(10-7-18)27-31-8-5-22(34-27)13-25-26(38)35-28(39)40-25/h2-5,8,11-13,16,18,30H,6-7,9-10,14-15H2,1H3,(H,33,37)(H,35,38,39)
InChIKeyAWQGPLQPVUHARU-UHFFFAOYSA-N
MW561.64 g/mol
LogP3.97
Rot. Bonds8

About N-[3-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-5-fluoro-2-pyridinyl]phenyl]acetamide

N-[3-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-5-fluoro-2-pyridinyl]phenyl]acetamide (PubChem CID 130364040) has the molecular formula C28H28FN7O3S and a molecular weight of 561.64 g/mol. Its IUPAC name is N-[3-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-5-fluoro-2-pyridinyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-5-fluoro-2-pyridinyl]phenyl]acetamide
PubChem CID130364040
Molecular FormulaC28H28FN7O3S
Molecular Weight561.64 g/mol
Exact Mass561.20
IUPAC NameN-[3-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-5-fluoro-2-pyridinyl]phenyl]acetamide
SMILESCC(=O)Nc1cccc(-c2cc(CNCC3CCN(c4nccc(C=C5SC(=O)NC5=O)n4)CC3)c(F)cn2)c1
InChIInChI=1S/C28H28FN7O3S/c1-17(37)33-21-4-2-3-19(11-21)24-12-20(23(29)16-32-24)15-30-14-18-6-9-36(10-7-18)27-31-8-5-22(34-27)13-25-26(38)35-28(39)40-25/h2-5,8,11-13,16,18,30H,6-7,9-10,14-15H2,1H3,(H,33,37)(H,35,38,39)
InChIKeyAWQGPLQPVUHARU-UHFFFAOYSA-N
XLogP3.97
TPSA129.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-5-fluoro-2-pyridinyl]phenyl]acetamide?
The IUPAC name of N-[3-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-5-fluoro-2-pyridinyl]phenyl]acetamide (CID 130364040) is N-[3-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-5-fluoro-2-pyridinyl]phenyl]acetamide.
What is the SMILES notation for N-[3-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-5-fluoro-2-pyridinyl]phenyl]acetamide?
The canonical SMILES for N-[3-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-5-fluoro-2-pyridinyl]phenyl]acetamide is CC(=O)Nc1cccc(-c2cc(CNCC3CCN(c4nccc(C=C5SC(=O)NC5=O)n4)CC3)c(F)cn2)c1.
What is the InChIKey of N-[3-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-5-fluoro-2-pyridinyl]phenyl]acetamide?
The InChIKey is AWQGPLQPVUHARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O3S/c1-17(37)33-21-4-2-3-19(11-21)24-12-20(23(29)16-32-24)15-30-14-18-6-9-36(10-7-18)27-31-8-5-22(34-27)13-25-26(38)35-28(39)40-25/h2-5,8,11-13,16,18,30H,6-7,9-10,14-15H2,1H3,(H,33,37)(H,35,38,39).
What are the key properties of N-[3-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-5-fluoro-2-pyridinyl]phenyl]acetamide?
N-[3-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-5-fluoro-2-pyridinyl]phenyl]acetamide has a molecular weight of 561.64 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[[[1-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]-5-fluoro-2-pyridinyl]phenyl]acetamide is sourced from PubChem (CID 130364040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).