2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-7-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane

C32H47N5O3S2 — CID 167142075

IUPAC2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-7-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane
SMILESCC1Oc2c(C#CS(C(C)C)(C(C)C)C(C)C)cc(C3CCNCC3)cc2Nc2ncnc(N3CCS(=O)(=O)CC3)c21
InChIInChI=1S/C32H47N5O3S2/c1-21(2)42(22(3)4,23(5)6)15-10-26-18-27(25-8-11-33-12-9-25)19-28-30(26)40-24(7)29-31(36-28)34-20-35-32(29)37-13-16-41(38,39)17-14-37/h18-25,33H,8-9,11-14,16-17H2,1-7H3,(H,34,35,36)
InChIKeyHSFTZRXLCBEUFB-UHFFFAOYSA-N
MW613.89 g/mol
LogP5.71
Rot. Bonds5

About 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-7-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane

2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-7-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane (PubChem CID 167142075) has the molecular formula C32H47N5O3S2 and a molecular weight of 613.89 g/mol. Its IUPAC name is 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-7-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane.

Molecular Properties

Compound Name2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-7-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane
PubChem CID167142075
Molecular FormulaC32H47N5O3S2
Molecular Weight613.89 g/mol
Exact Mass613.31
IUPAC Name2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-7-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane
SMILESCC1Oc2c(C#CS(C(C)C)(C(C)C)C(C)C)cc(C3CCNCC3)cc2Nc2ncnc(N3CCS(=O)(=O)CC3)c21
InChIInChI=1S/C32H47N5O3S2/c1-21(2)42(22(3)4,23(5)6)15-10-26-18-27(25-8-11-33-12-9-25)19-28-30(26)40-24(7)29-31(36-28)34-20-35-32(29)37-13-16-41(38,39)17-14-37/h18-25,33H,8-9,11-14,16-17H2,1-7H3,(H,34,35,36)
InChIKeyHSFTZRXLCBEUFB-UHFFFAOYSA-N
XLogP5.71
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.89
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-7-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-7-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane?
The IUPAC name of 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-7-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane (CID 167142075) is 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-7-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane.
What is the SMILES notation for 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-7-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane?
The canonical SMILES for 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-7-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane is CC1Oc2c(C#CS(C(C)C)(C(C)C)C(C)C)cc(C3CCNCC3)cc2Nc2ncnc(N3CCS(=O)(=O)CC3)c21.
What is the InChIKey of 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-7-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane?
The InChIKey is HSFTZRXLCBEUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47N5O3S2/c1-21(2)42(22(3)4,23(5)6)15-10-26-18-27(25-8-11-33-12-9-25)19-28-30(26)40-24(7)29-31(36-28)34-20-35-32(29)37-13-16-41(38,39)17-14-37/h18-25,33H,8-9,11-14,16-17H2,1-7H3,(H,34,35,36).
What are the key properties of 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-7-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane?
2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-7-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane has a molecular weight of 613.89 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-9-piperidin-4-yl-5,11-dihydropyrimido[5,4-c][1,5]benzoxazepin-7-yl]ethynyl-tri(propan-2-yl)-λ4-sulfane is sourced from PubChem (CID 167142075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).