N-[(1S)-2-azido-1-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-thiophen-2-ylacetamide

C18H25BN4O3S — CID 123568256

IUPACN-[(1S)-2-azido-1-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-thiophen-2-ylacetamide
SMILESCC1(C)[C@@H]2C[C@H]1C1OB([C@@H](CN=[N+]=[N-])NC(=O)Cc3cccs3)O[C@@]1(C)C2
InChIInChI=1S/C18H25BN4O3S/c1-17(2)11-7-13(17)16-18(3,9-11)26-19(25-16)14(10-21-23-20)22-15(24)8-12-5-4-6-27-12/h4-6,11,13-14,16H,7-10H2,1-3H3,(H,22,24)/t11-,13+,14-,16?,18+/m1/s1
InChIKeyRKTSSYHLXWWYTH-YXRHMLPASA-N
MW388.30 g/mol
LogP3.35
Rot. Bonds6

About N-[(1S)-2-azido-1-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-thiophen-2-ylacetamide

N-[(1S)-2-azido-1-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-thiophen-2-ylacetamide (PubChem CID 123568256) has the molecular formula C18H25BN4O3S and a molecular weight of 388.30 g/mol. Its IUPAC name is N-[(1S)-2-azido-1-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[(1S)-2-azido-1-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-thiophen-2-ylacetamide
PubChem CID123568256
Molecular FormulaC18H25BN4O3S
Molecular Weight388.30 g/mol
Exact Mass388.17
IUPAC NameN-[(1S)-2-azido-1-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-thiophen-2-ylacetamide
SMILESCC1(C)[C@@H]2C[C@H]1C1OB([C@@H](CN=[N+]=[N-])NC(=O)Cc3cccs3)O[C@@]1(C)C2
InChIInChI=1S/C18H25BN4O3S/c1-17(2)11-7-13(17)16-18(3,9-11)26-19(25-16)14(10-21-23-20)22-15(24)8-12-5-4-6-27-12/h4-6,11,13-14,16H,7-10H2,1-3H3,(H,22,24)/t11-,13+,14-,16?,18+/m1/s1
InChIKeyRKTSSYHLXWWYTH-YXRHMLPASA-N
XLogP3.35
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.30
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-azido-1-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[(1S)-2-azido-1-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-thiophen-2-ylacetamide (CID 123568256) is N-[(1S)-2-azido-1-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[(1S)-2-azido-1-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[(1S)-2-azido-1-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-thiophen-2-ylacetamide is CC1(C)[C@@H]2C[C@H]1C1OB([C@@H](CN=[N+]=[N-])NC(=O)Cc3cccs3)O[C@@]1(C)C2.
What is the InChIKey of N-[(1S)-2-azido-1-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-thiophen-2-ylacetamide?
The InChIKey is RKTSSYHLXWWYTH-YXRHMLPASA-N. The full InChI is InChI=1S/C18H25BN4O3S/c1-17(2)11-7-13(17)16-18(3,9-11)26-19(25-16)14(10-21-23-20)22-15(24)8-12-5-4-6-27-12/h4-6,11,13-14,16H,7-10H2,1-3H3,(H,22,24)/t11-,13+,14-,16?,18+/m1/s1.
What are the key properties of N-[(1S)-2-azido-1-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-thiophen-2-ylacetamide?
N-[(1S)-2-azido-1-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-thiophen-2-ylacetamide has a molecular weight of 388.30 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-azido-1-[(1R,6S,8R)-6,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 123568256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).