N-[(4aS,8aS)-8a-[4-[(2,4-dimethoxyphenyl)methylamino]-1,3-thiazol-2-yl]spiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazine-6,1'-cyclobutane]-2-yl]benzamide

C29H32N4O4S2 — CID 126715716

IUPACN-[(4aS,8aS)-8a-[4-[(2,4-dimethoxyphenyl)methylamino]-1,3-thiazol-2-yl]spiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazine-6,1'-cyclobutane]-2-yl]benzamide
SMILESCOc1ccc(CNc2csc([C@@]34COC5(CCC5)C[C@@H]3CSC(NC(=O)c3ccccc3)=N4)n2)c(OC)c1
InChIInChI=1S/C29H32N4O4S2/c1-35-22-10-9-20(23(13-22)36-2)15-30-24-17-38-26(31-24)29-18-37-28(11-6-12-28)14-21(29)16-39-27(33-29)32-25(34)19-7-4-3-5-8-19/h3-5,7-10,13,17,21,30H,6,11-12,14-16,18H2,1-2H3,(H,32,33,34)/t21-,29-/m1/s1
InChIKeyDJCOMKQALKLUDT-ONOMSOESSA-N
MW564.73 g/mol
LogP5.46
Rot. Bonds7

About N-[(4aS,8aS)-8a-[4-[(2,4-dimethoxyphenyl)methylamino]-1,3-thiazol-2-yl]spiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazine-6,1'-cyclobutane]-2-yl]benzamide

N-[(4aS,8aS)-8a-[4-[(2,4-dimethoxyphenyl)methylamino]-1,3-thiazol-2-yl]spiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazine-6,1'-cyclobutane]-2-yl]benzamide (PubChem CID 126715716) has the molecular formula C29H32N4O4S2 and a molecular weight of 564.73 g/mol. Its IUPAC name is N-[(4aS,8aS)-8a-[4-[(2,4-dimethoxyphenyl)methylamino]-1,3-thiazol-2-yl]spiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazine-6,1'-cyclobutane]-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4aS,8aS)-8a-[4-[(2,4-dimethoxyphenyl)methylamino]-1,3-thiazol-2-yl]spiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazine-6,1'-cyclobutane]-2-yl]benzamide
PubChem CID126715716
Molecular FormulaC29H32N4O4S2
Molecular Weight564.73 g/mol
Exact Mass564.19
IUPAC NameN-[(4aS,8aS)-8a-[4-[(2,4-dimethoxyphenyl)methylamino]-1,3-thiazol-2-yl]spiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazine-6,1'-cyclobutane]-2-yl]benzamide
SMILESCOc1ccc(CNc2csc([C@@]34COC5(CCC5)C[C@@H]3CSC(NC(=O)c3ccccc3)=N4)n2)c(OC)c1
InChIInChI=1S/C29H32N4O4S2/c1-35-22-10-9-20(23(13-22)36-2)15-30-24-17-38-26(31-24)29-18-37-28(11-6-12-28)14-21(29)16-39-27(33-29)32-25(34)19-7-4-3-5-8-19/h3-5,7-10,13,17,21,30H,6,11-12,14-16,18H2,1-2H3,(H,32,33,34)/t21-,29-/m1/s1
InChIKeyDJCOMKQALKLUDT-ONOMSOESSA-N
XLogP5.46
TPSA94.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(4aS,8aS)-8a-[4-[(2,4-dimethoxyphenyl)methylamino]-1,3-thiazol-2-yl]spiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazine-6,1'-cyclobutane]-2-yl]benzamide with MolForge

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Related Compounds

N-[8a-[4-[(2,4-dimethoxyphenyl)methylamino]-1,3-thiazol-2-yl]spiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazine-6,1'-cyclopropane]-2-yl]benzamide
CID 126715722
N-[(4aR,6S,8aR)-8a-(4-amino-1,3-thiazol-2-yl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;N-[(4aR,6S,8aR)-8a-[4-[(2,4-dimethoxyphenyl)methylamino]-1,3-thiazol-2-yl]-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide;phosphanylphosphane;hydrochloride
CID 159437827
N-[2-[(4aS)-2-benzamido-6,6-dimethyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-but-2-ynoxypyridine-2-carboxamide
CID 126715675
N-[8a-(4-bromo-1,3-thiazol-2-yl)-6,6-dimethyl-4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 126715754
N-[2-[(8aS)-2-aminospiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazine-6,1'-cyclobutane]-8a-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)pyridine-2-carboxamide
CID 126732092
N-[(4aR,6S,8aR)-8a-(4-bromo-1,3-thiazol-2-yl)-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 118435542
N-[2-[(4aR,6S,8aR)-2-benzamido-6-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-8a-yl]-1,3-thiazol-4-yl]-5-isocyanopyridine-2-carboxamide
CID 123290864
N-[(2,4-dimethoxyphenyl)methyl]-4-methyl-1,3-thiazol-2-amine
CID 63363217
1-[(2,4-dimethoxyphenyl)methyl]-3-phenylurea
CID 110774912
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
N-[6-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]-3,4,5-trimethoxybenzamide
CID 110179316
1-[(2,4-dimethoxyphenyl)methyl]-3-(5-phenyl-1,3-thiazol-2-yl)urea
CID 78892965

Frequently Asked Questions

What is the IUPAC name of N-[(4aS,8aS)-8a-[4-[(2,4-dimethoxyphenyl)methylamino]-1,3-thiazol-2-yl]spiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazine-6,1'-cyclobutane]-2-yl]benzamide?
The IUPAC name of N-[(4aS,8aS)-8a-[4-[(2,4-dimethoxyphenyl)methylamino]-1,3-thiazol-2-yl]spiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazine-6,1'-cyclobutane]-2-yl]benzamide (CID 126715716) is N-[(4aS,8aS)-8a-[4-[(2,4-dimethoxyphenyl)methylamino]-1,3-thiazol-2-yl]spiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazine-6,1'-cyclobutane]-2-yl]benzamide.
What is the SMILES notation for N-[(4aS,8aS)-8a-[4-[(2,4-dimethoxyphenyl)methylamino]-1,3-thiazol-2-yl]spiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazine-6,1'-cyclobutane]-2-yl]benzamide?
The canonical SMILES for N-[(4aS,8aS)-8a-[4-[(2,4-dimethoxyphenyl)methylamino]-1,3-thiazol-2-yl]spiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazine-6,1'-cyclobutane]-2-yl]benzamide is COc1ccc(CNc2csc([C@@]34COC5(CCC5)C[C@@H]3CSC(NC(=O)c3ccccc3)=N4)n2)c(OC)c1.
What is the InChIKey of N-[(4aS,8aS)-8a-[4-[(2,4-dimethoxyphenyl)methylamino]-1,3-thiazol-2-yl]spiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazine-6,1'-cyclobutane]-2-yl]benzamide?
The InChIKey is DJCOMKQALKLUDT-ONOMSOESSA-N. The full InChI is InChI=1S/C29H32N4O4S2/c1-35-22-10-9-20(23(13-22)36-2)15-30-24-17-38-26(31-24)29-18-37-28(11-6-12-28)14-21(29)16-39-27(33-29)32-25(34)19-7-4-3-5-8-19/h3-5,7-10,13,17,21,30H,6,11-12,14-16,18H2,1-2H3,(H,32,33,34)/t21-,29-/m1/s1.
What are the key properties of N-[(4aS,8aS)-8a-[4-[(2,4-dimethoxyphenyl)methylamino]-1,3-thiazol-2-yl]spiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazine-6,1'-cyclobutane]-2-yl]benzamide?
N-[(4aS,8aS)-8a-[4-[(2,4-dimethoxyphenyl)methylamino]-1,3-thiazol-2-yl]spiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazine-6,1'-cyclobutane]-2-yl]benzamide has a molecular weight of 564.73 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,8aS)-8a-[4-[(2,4-dimethoxyphenyl)methylamino]-1,3-thiazol-2-yl]spiro[4,4a,5,8-tetrahydropyrano[3,4-d][1,3]thiazine-6,1'-cyclobutane]-2-yl]benzamide is sourced from PubChem (CID 126715716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).