tert-butyl-[[1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid

C19H25N5O4S — CID 123260831

IUPACtert-butyl-[[1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid
SMILESCC(C)(C)N(CC1CCN(c2cc(C=C3SC(=O)NC3=O)ncn2)CC1)C(=O)O
InChIInChI=1S/C19H25N5O4S/c1-19(2,3)24(18(27)28)10-12-4-6-23(7-5-12)15-9-13(20-11-21-15)8-14-16(25)22-17(26)29-14/h8-9,11-12H,4-7,10H2,1-3H3,(H,27,28)(H,22,25,26)
InChIKeyKCBRVBLBPJUQMC-UHFFFAOYSA-N
MW419.51 g/mol
LogP2.80
Rot. Bonds4

About tert-butyl-[[1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid

tert-butyl-[[1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid (PubChem CID 123260831) has the molecular formula C19H25N5O4S and a molecular weight of 419.51 g/mol. Its IUPAC name is tert-butyl-[[1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid
PubChem CID123260831
Molecular FormulaC19H25N5O4S
Molecular Weight419.51 g/mol
Exact Mass419.16
IUPAC Nametert-butyl-[[1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid
SMILESCC(C)(C)N(CC1CCN(c2cc(C=C3SC(=O)NC3=O)ncn2)CC1)C(=O)O
InChIInChI=1S/C19H25N5O4S/c1-19(2,3)24(18(27)28)10-12-4-6-23(7-5-12)15-9-13(20-11-21-15)8-14-16(25)22-17(26)29-14/h8-9,11-12H,4-7,10H2,1-3H3,(H,27,28)(H,22,25,26)
InChIKeyKCBRVBLBPJUQMC-UHFFFAOYSA-N
XLogP2.80
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 tert-butyl-[[1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid (CID 123260831) is tert-butyl-[[1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid is CC(C)(C)N(CC1CCN(c2cc(C=C3SC(=O)NC3=O)ncn2)CC1)C(=O)O.
What is the InChIKey of tert-butyl-[[1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid?
The InChIKey is KCBRVBLBPJUQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O4S/c1-19(2,3)24(18(27)28)10-12-4-6-23(7-5-12)15-9-13(20-11-21-15)8-14-16(25)22-17(26)29-14/h8-9,11-12H,4-7,10H2,1-3H3,(H,27,28)(H,22,25,26).
What are the key properties of tert-butyl-[[1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid?
tert-butyl-[[1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid has a molecular weight of 419.51 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[1-[6-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid is sourced from PubChem (CID 123260831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).