N-[[2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C34H36N4O4S2 — CID 142800800

IUPACN-[[2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1c(C(=O)NCc2cnc(-c3ccc(OC4CCN(CC(C)(C)O)CC4)cc3)s2)ccc2c1NC(=O)c1ccccc1S2
InChIInChI=1S/C34H36N4O4S2/c1-21-26(12-13-29-30(21)37-32(40)27-6-4-5-7-28(27)44-29)31(39)35-18-25-19-36-33(43-25)22-8-10-23(11-9-22)42-24-14-16-38(17-15-24)20-34(2,3)41/h4-13,19,24,41H,14-18,20H2,1-3H3,(H,35,39)(H,37,40)
InChIKeyOCCOHVXFLMPPSI-UHFFFAOYSA-N
MW628.82 g/mol
LogP6.38
Rot. Bonds8

About N-[[2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

N-[[2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 142800800) has the molecular formula C34H36N4O4S2 and a molecular weight of 628.82 g/mol. Its IUPAC name is N-[[2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

Compound NameN-[[2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
PubChem CID142800800
Molecular FormulaC34H36N4O4S2
Molecular Weight628.82 g/mol
Exact Mass628.22
IUPAC NameN-[[2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
SMILESCc1c(C(=O)NCc2cnc(-c3ccc(OC4CCN(CC(C)(C)O)CC4)cc3)s2)ccc2c1NC(=O)c1ccccc1S2
InChIInChI=1S/C34H36N4O4S2/c1-21-26(12-13-29-30(21)37-32(40)27-6-4-5-7-28(27)44-29)31(39)35-18-25-19-36-33(43-25)22-8-10-23(11-9-22)42-24-14-16-38(17-15-24)20-34(2,3)41/h4-13,19,24,41H,14-18,20H2,1-3H3,(H,35,39)(H,37,40)
InChIKeyOCCOHVXFLMPPSI-UHFFFAOYSA-N
XLogP6.38
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.82
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[[2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The IUPAC name of N-[[2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 142800800) is N-[[2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.
What is the SMILES notation for N-[[2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The canonical SMILES for N-[[2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is Cc1c(C(=O)NCc2cnc(-c3ccc(OC4CCN(CC(C)(C)O)CC4)cc3)s2)ccc2c1NC(=O)c1ccccc1S2.
What is the InChIKey of N-[[2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
The InChIKey is OCCOHVXFLMPPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N4O4S2/c1-21-26(12-13-29-30(21)37-32(40)27-6-4-5-7-28(27)44-29)31(39)35-18-25-19-36-33(43-25)22-8-10-23(11-9-22)42-24-14-16-38(17-15-24)20-34(2,3)41/h4-13,19,24,41H,14-18,20H2,1-3H3,(H,35,39)(H,37,40).
What are the key properties of N-[[2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?
N-[[2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 628.82 g/mol, XLogP of 6.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-[1-(2-hydroxy-2-methylpropyl)piperidin-4-yl]oxyphenyl]-1,3-thiazol-5-yl]methyl]-4-methyl-6-oxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 142800800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).