N-(1-adamantyl)-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetamide

C22H29N3OS — CID 90606101

IUPACN-(1-adamantyl)-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetamide
SMILESCc1ccc(C)c2sc(N(C)CC(=O)NC34CC5CC(CC(C5)C3)C4)nc12
InChIInChI=1S/C22H29N3OS/c1-13-4-5-14(2)20-19(13)23-21(27-20)25(3)12-18(26)24-22-9-15-6-16(10-22)8-17(7-15)11-22/h4-5,15-17H,6-12H2,1-3H3,(H,24,26)
InChIKeyNTNMUTHZPMNRFZ-UHFFFAOYSA-N
MW383.56 g/mol
LogP4.43
Rot. Bonds4

About N-(1-adamantyl)-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetamide

N-(1-adamantyl)-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetamide (PubChem CID 90606101) has the molecular formula C22H29N3OS and a molecular weight of 383.56 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetamide
PubChem CID90606101
Molecular FormulaC22H29N3OS
Molecular Weight383.56 g/mol
Exact Mass383.20
IUPAC NameN-(1-adamantyl)-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetamide
SMILESCc1ccc(C)c2sc(N(C)CC(=O)NC34CC5CC(CC(C5)C3)C4)nc12
InChIInChI=1S/C22H29N3OS/c1-13-4-5-14(2)20-19(13)23-21(27-20)25(3)12-18(26)24-22-9-15-6-16(10-22)8-17(7-15)11-22/h4-5,15-17H,6-12H2,1-3H3,(H,24,26)
InChIKeyNTNMUTHZPMNRFZ-UHFFFAOYSA-N
XLogP4.43
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.56
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetamide?
The IUPAC name of N-(1-adamantyl)-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetamide (CID 90606101) is N-(1-adamantyl)-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetamide is Cc1ccc(C)c2sc(N(C)CC(=O)NC34CC5CC(CC(C5)C3)C4)nc12.
What is the InChIKey of N-(1-adamantyl)-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetamide?
The InChIKey is NTNMUTHZPMNRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3OS/c1-13-4-5-14(2)20-19(13)23-21(27-20)25(3)12-18(26)24-22-9-15-6-16(10-22)8-17(7-15)11-22/h4-5,15-17H,6-12H2,1-3H3,(H,24,26).
What are the key properties of N-(1-adamantyl)-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetamide?
N-(1-adamantyl)-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetamide has a molecular weight of 383.56 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[(4,7-dimethyl-1,3-benzothiazol-2-yl)-methylamino]acetamide is sourced from PubChem (CID 90606101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).