7-methoxy-2,2-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

C26H29N3O4S — CID 58622135

IUPAC7-methoxy-2,2-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(C(=O)N(Cc2csc(-c3ccccc3)n2)C[C@@H]2CCCN2)cc2c1OC(C)(C)O2
InChIInChI=1S/C26H29N3O4S/c1-26(2)32-22-13-18(12-21(31-3)23(22)33-26)25(30)29(14-19-10-7-11-27-19)15-20-16-34-24(28-20)17-8-5-4-6-9-17/h4-6,8-9,12-13,16,19,27H,7,10-11,14-15H2,1-3H3/t19-/m0/s1
InChIKeyMWBOBVWPIMFNTQ-IBGZPJMESA-N
MW479.60 g/mol
LogP4.72
Rot. Bonds7

About 7-methoxy-2,2-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide

7-methoxy-2,2-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 58622135) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is 7-methoxy-2,2-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name7-methoxy-2,2-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
PubChem CID58622135
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC Name7-methoxy-2,2-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
SMILESCOc1cc(C(=O)N(Cc2csc(-c3ccccc3)n2)C[C@@H]2CCCN2)cc2c1OC(C)(C)O2
InChIInChI=1S/C26H29N3O4S/c1-26(2)32-22-13-18(12-21(31-3)23(22)33-26)25(30)29(14-19-10-7-11-27-19)15-20-16-34-24(28-20)17-8-5-4-6-9-17/h4-6,8-9,12-13,16,19,27H,7,10-11,14-15H2,1-3H3/t19-/m0/s1
InChIKeyMWBOBVWPIMFNTQ-IBGZPJMESA-N
XLogP4.72
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-methoxy-2,2-dimethyl-N-[(2-phenyl-2,3-dihydro-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 143210586
N-(azetidin-3-ylmethyl)-7-methoxy-2,2-dimethyl-N-(quinolin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 58622255
N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106615024
N-[[(2S,3aS,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[(2-oxidoisoquinolin-2-ium-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 58622205
N-[[5-[4-[6-[[(2S)-1-[[(1S,5R)-3-azabicyclo[3.2.1]octan-8-yl]methyl]pyrrolidin-2-yl]methyl-(1-benzothiophen-2-ylmethyl)carbamoyl]-4-methoxy-2-methyl-1,3-benzodioxol-2-yl]butyl]-1-benzothiophen-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 143210622
tert-butyl (2R)-2-[[(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)-(quinoxalin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 91593370
N-[[(2S)-1-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyrrolidin-2-yl]methyl]-7-methoxy-2,2-dimethyl-N-(quinolin-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 58622209
(2-phenyl-1,3-thiazol-4-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 4857964
benzyl-[[(2S)-pyrrolidin-2-yl]methyl]carbamic acid
CID 66658752
benzyl-[[(2R)-pyrrolidin-2-yl]methyl]carbamic acid
CID 66658800
N-[[(2S)-1-cyclobutylpyrrolidin-2-yl]methyl]-N-(7-methoxy-2,2-dimethyl-1,3-benzodioxole-5-carbonyl)quinoline-2-carboxamide
CID 91268263
N-(2-hydroxyethyl)-2-methoxy-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106612911

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2,2-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 7-methoxy-2,2-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide (CID 58622135) is 7-methoxy-2,2-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 7-methoxy-2,2-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 7-methoxy-2,2-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is COc1cc(C(=O)N(Cc2csc(-c3ccccc3)n2)C[C@@H]2CCCN2)cc2c1OC(C)(C)O2.
What is the InChIKey of 7-methoxy-2,2-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is MWBOBVWPIMFNTQ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-26(2)32-22-13-18(12-21(31-3)23(22)33-26)25(30)29(14-19-10-7-11-27-19)15-20-16-34-24(28-20)17-8-5-4-6-9-17/h4-6,8-9,12-13,16,19,27H,7,10-11,14-15H2,1-3H3/t19-/m0/s1.
What are the key properties of 7-methoxy-2,2-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide?
7-methoxy-2,2-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 479.60 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2,2-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 58622135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).