(5R,7R)-3-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide

C20H19ClF2N2OS — CID 98277662

IUPAC(5R,7R)-3-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
SMILESO=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C20H19ClF2N2OS/c21-20-7-11-3-12(8-20)6-19(5-11,10-20)17(26)25-18-24-16(9-27-18)13-1-2-14(22)15(23)4-13/h1-2,4,9,11-12H,3,5-8,10H2,(H,24,25,26)/t11-,12-,19?,20?/m1/s1
InChIKeyPJDINQIMBNFNPC-MUUFFUEKSA-N
MW408.90 g/mol
LogP5.60
Rot. Bonds3

About (5R,7R)-3-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide

(5R,7R)-3-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide (PubChem CID 98277662) has the molecular formula C20H19ClF2N2OS and a molecular weight of 408.90 g/mol. Its IUPAC name is (5R,7R)-3-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide.

Molecular Properties

Compound Name(5R,7R)-3-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
PubChem CID98277662
Molecular FormulaC20H19ClF2N2OS
Molecular Weight408.90 g/mol
Exact Mass408.09
IUPAC Name(5R,7R)-3-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
SMILESO=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2
InChIInChI=1S/C20H19ClF2N2OS/c21-20-7-11-3-12(8-20)6-19(5-11,10-20)17(26)25-18-24-16(9-27-18)13-1-2-14(22)15(23)4-13/h1-2,4,9,11-12H,3,5-8,10H2,(H,24,25,26)/t11-,12-,19?,20?/m1/s1
InChIKeyPJDINQIMBNFNPC-MUUFFUEKSA-N
XLogP5.60
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.90
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5S,7R)-3-chloro-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 7948017
2-[(5S,7R)-3-bromo-1-adamantyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 27765001
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 4577236
N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 5065233
(5S,7S)-3-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)adamantane-1-carboxamide
CID 98280516
(5S,7R)-3-chloro-N-(1,3,4-thiadiazol-2-yl)adamantane-1-carboxamide
CID 2374890
N-[4-(4-acetamido-2-fluorophenyl)-1,3-thiazol-2-yl]-3-bromoadamantane-1-carboxamide
CID 55461350
5-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 26694315
N-[4-(2-oxo-3H-1,3-benzoxazol-5-yl)-1,3-thiazol-2-yl]adamantane-1-carboxamide
CID 39072803
N-[4-[2-(ethylamino)-1,3-thiazol-4-yl]phenyl]adamantane-1-carboxamide
CID 5034381
ethyl 2-[2-[(3-chloroadamantane-1-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 3261049
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-9-methyl-11-oxotricyclo[6.2.2.02,7]dodeca-2,4,6-triene-9-carboxamide
CID 11487076

Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide?
The IUPAC name of (5R,7R)-3-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide (CID 98277662) is (5R,7R)-3-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide.
What is the SMILES notation for (5R,7R)-3-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide?
The canonical SMILES for (5R,7R)-3-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide is O=C(Nc1nc(-c2ccc(F)c(F)c2)cs1)C12C[C@H]3C[C@@H](CC(Cl)(C3)C1)C2.
What is the InChIKey of (5R,7R)-3-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide?
The InChIKey is PJDINQIMBNFNPC-MUUFFUEKSA-N. The full InChI is InChI=1S/C20H19ClF2N2OS/c21-20-7-11-3-12(8-20)6-19(5-11,10-20)17(26)25-18-24-16(9-27-18)13-1-2-14(22)15(23)4-13/h1-2,4,9,11-12H,3,5-8,10H2,(H,24,25,26)/t11-,12-,19?,20?/m1/s1.
What are the key properties of (5R,7R)-3-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide?
(5R,7R)-3-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide has a molecular weight of 408.90 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]adamantane-1-carboxamide is sourced from PubChem (CID 98277662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).