N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]adamantane-1-carboxamide

C21H21N3O3S — CID 39072803

IUPACN-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
SMILESO=C(Nc1nc(-c2ccc3oc(=O)[nH]c3c2)cs1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H21N3O3S/c25-18(21-7-11-3-12(8-21)5-13(4-11)9-21)24-19-22-16(10-28-19)14-1-2-17-15(6-14)23-20(26)27-17/h1-2,6,10-13H,3-5,7-9H2,(H,23,26)(H,22,24,25)
InChIKeyDBOYFFQNRDZVOQ-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.40
Rot. Bonds3

About N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]adamantane-1-carboxamide

N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]adamantane-1-carboxamide (PubChem CID 39072803) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
PubChem CID39072803
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC NameN-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
SMILESO=C(Nc1nc(-c2ccc3oc(=O)[nH]c3c2)cs1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H21N3O3S/c25-18(21-7-11-3-12(8-21)5-13(4-11)9-21)24-19-22-16(10-28-19)14-1-2-17-15(6-14)23-20(26)27-17/h1-2,6,10-13H,3-5,7-9H2,(H,23,26)(H,22,24,25)
InChIKeyDBOYFFQNRDZVOQ-UHFFFAOYSA-N
XLogP4.40
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]acetamide
CID 39072446
N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]butanamide
CID 39072452
1-(4-chlorophenyl)-3-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]urea
CID 39072617
2-bromo-N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]benzamide
CID 39072513
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 4577236
5-(2-bromo-1,3-thiazol-4-yl)-3H-1,3-benzoxazol-2-one
CID 116968071
N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]-4-piperidin-1-ylsulfonylbenzamide
CID 39072606
4-(1,3-dioxoisoindol-2-yl)-N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]butanamide
CID 39072716
(5R,7R)-3-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 98277662
5-[2-(bromomethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 116970352
5-[2-(1-hydroxyethyl)-1,3-thiazol-4-yl]-3H-1,3-benzoxazol-2-one
CID 116867590
N-[4-[2-(ethylamino)-1,3-thiazol-4-yl]phenyl]adamantane-1-carboxamide
CID 5034381

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]adamantane-1-carboxamide?
The IUPAC name of N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]adamantane-1-carboxamide (CID 39072803) is N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]adamantane-1-carboxamide is O=C(Nc1nc(-c2ccc3oc(=O)[nH]c3c2)cs1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]adamantane-1-carboxamide?
The InChIKey is DBOYFFQNRDZVOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c25-18(21-7-11-3-12(8-21)5-13(4-11)9-21)24-19-22-16(10-28-19)14-1-2-17-15(6-14)23-20(26)27-17/h1-2,6,10-13H,3-5,7-9H2,(H,23,26)(H,22,24,25).
What are the key properties of N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]adamantane-1-carboxamide?
N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]adamantane-1-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 39072803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).