N'-[2-(1-benzofuran-3-yl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-N-(5-chloro-1,3-thiazol-2-yl)oxamide

C25H27BClN3O5S — CID 174046943

IUPACN'-[2-(1-benzofuran-3-yl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-N-(5-chloro-1,3-thiazol-2-yl)oxamide
SMILESCC1(C)C2CC1[C@]1(C)OB(C(Cc3coc4ccccc34)NC(=O)C(=O)Nc3ncc(Cl)s3)O[C@@H]1C2
InChIInChI=1S/C25H27BClN3O5S/c1-24(2)14-9-17(24)25(3)18(10-14)34-26(35-25)19(8-13-12-33-16-7-5-4-6-15(13)16)29-21(31)22(32)30-23-28-11-20(27)36-23/h4-7,11-12,14,17-19H,8-10H2,1-3H3,(H,29,31)(H,28,30,32)/t14?,17?,18-,19?,25+/m1/s1
InChIKeyJFFTUVGKNMTBTK-ZIHCBDKMSA-N
MW527.84 g/mol
LogP4.48
Rot. Bonds5

About N'-[2-(1-benzofuran-3-yl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-N-(5-chloro-1,3-thiazol-2-yl)oxamide

N'-[2-(1-benzofuran-3-yl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-N-(5-chloro-1,3-thiazol-2-yl)oxamide (PubChem CID 174046943) has the molecular formula C25H27BClN3O5S and a molecular weight of 527.84 g/mol. Its IUPAC name is N'-[2-(1-benzofuran-3-yl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-N-(5-chloro-1,3-thiazol-2-yl)oxamide.

Molecular Properties

Compound NameN'-[2-(1-benzofuran-3-yl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-N-(5-chloro-1,3-thiazol-2-yl)oxamide
PubChem CID174046943
Molecular FormulaC25H27BClN3O5S
Molecular Weight527.84 g/mol
Exact Mass527.15
IUPAC NameN'-[2-(1-benzofuran-3-yl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-N-(5-chloro-1,3-thiazol-2-yl)oxamide
SMILESCC1(C)C2CC1[C@]1(C)OB(C(Cc3coc4ccccc34)NC(=O)C(=O)Nc3ncc(Cl)s3)O[C@@H]1C2
InChIInChI=1S/C25H27BClN3O5S/c1-24(2)14-9-17(24)25(3)18(10-14)34-26(35-25)19(8-13-12-33-16-7-5-4-6-15(13)16)29-21(31)22(32)30-23-28-11-20(27)36-23/h4-7,11-12,14,17-19H,8-10H2,1-3H3,(H,29,31)(H,28,30,32)/t14?,17?,18-,19?,25+/m1/s1
InChIKeyJFFTUVGKNMTBTK-ZIHCBDKMSA-N
XLogP4.48
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.84
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-[2-(1-benzofuran-3-yl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-N-(5-chloro-1,3-thiazol-2-yl)oxamide with MolForge

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Related Compounds

2-(1-benzofuran-3-yl)-N-methyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 142595831
cyclohexyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
CID 158622928
(2S,6S)-4-[2-(1-benzofuran-3-yl)-1-chloroethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 129317976
2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 140861701
N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-(6-oxo-8,9-dihydro-7H-pyrido[3,2-b]indolizin-5-yl)acetamide
CID 166523968
(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine;(1S,2R,4R)-N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-7-oxabicyclo[2.2.1]heptane-2-carboxamide;(1S,2R,4R)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 158089562
(7-prop-2-enoyl-7-azabicyclo[2.2.1]heptan-1-yl)methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate
CID 155607062
N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-1-[5-fluoro-2-(oxolan-2-yl)phenyl]methanesulfonamide
CID 156806248
2-amino-2-methyl-N-[(1R)-2-(4-methylphenyl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]propanamide
CID 68773118
3-benzamido-3-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propanoic acid
CID 101129696
cyclopentylmethyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;(E)-4-(dimethylamino)but-2-enoic acid;[(2R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-2-yl]methyl N-[(1R)-2-(1-benzofuran-3-yl)-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamate;hydrochloride
CID 161003848
1-[(1R)-2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-3-[[(2S)-piperidin-2-yl]methyl]urea
CID 142596560

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1-benzofuran-3-yl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-N-(5-chloro-1,3-thiazol-2-yl)oxamide?
The IUPAC name of N'-[2-(1-benzofuran-3-yl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-N-(5-chloro-1,3-thiazol-2-yl)oxamide (CID 174046943) is N'-[2-(1-benzofuran-3-yl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-N-(5-chloro-1,3-thiazol-2-yl)oxamide.
What is the SMILES notation for N'-[2-(1-benzofuran-3-yl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-N-(5-chloro-1,3-thiazol-2-yl)oxamide?
The canonical SMILES for N'-[2-(1-benzofuran-3-yl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-N-(5-chloro-1,3-thiazol-2-yl)oxamide is CC1(C)C2CC1[C@]1(C)OB(C(Cc3coc4ccccc34)NC(=O)C(=O)Nc3ncc(Cl)s3)O[C@@H]1C2.
What is the InChIKey of N'-[2-(1-benzofuran-3-yl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-N-(5-chloro-1,3-thiazol-2-yl)oxamide?
The InChIKey is JFFTUVGKNMTBTK-ZIHCBDKMSA-N. The full InChI is InChI=1S/C25H27BClN3O5S/c1-24(2)14-9-17(24)25(3)18(10-14)34-26(35-25)19(8-13-12-33-16-7-5-4-6-15(13)16)29-21(31)22(32)30-23-28-11-20(27)36-23/h4-7,11-12,14,17-19H,8-10H2,1-3H3,(H,29,31)(H,28,30,32)/t14?,17?,18-,19?,25+/m1/s1.
What are the key properties of N'-[2-(1-benzofuran-3-yl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-N-(5-chloro-1,3-thiazol-2-yl)oxamide?
N'-[2-(1-benzofuran-3-yl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-N-(5-chloro-1,3-thiazol-2-yl)oxamide has a molecular weight of 527.84 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1-benzofuran-3-yl)-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-N-(5-chloro-1,3-thiazol-2-yl)oxamide is sourced from PubChem (CID 174046943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).