(3R,5S)-4-[[2-methyl-2-[3-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxamide

C25H31N3O3S — CID 11633858

IUPAC(3R,5S)-4-[[2-methyl-2-[3-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(C(=O)NC1[C@@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2)c1cccc(OCc2cscn2)c1
InChIInChI=1S/C25H31N3O3S/c1-24(2,18-4-3-5-20(8-18)31-12-19-13-32-14-27-19)23(30)28-21-16-6-15-7-17(21)11-25(9-15,10-16)22(26)29/h3-5,8,13-17,21H,6-7,9-12H2,1-2H3,(H2,26,29)(H,28,30)/t15?,16-,17+,21?,25?
InChIKeyIIWORMSKAHOKFL-GXWBDACFSA-N
MW453.61 g/mol
LogP3.80
Rot. Bonds7

About (3R,5S)-4-[[2-methyl-2-[3-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxamide

(3R,5S)-4-[[2-methyl-2-[3-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxamide (PubChem CID 11633858) has the molecular formula C25H31N3O3S and a molecular weight of 453.61 g/mol. Its IUPAC name is (3R,5S)-4-[[2-methyl-2-[3-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name(3R,5S)-4-[[2-methyl-2-[3-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxamide
PubChem CID11633858
Molecular FormulaC25H31N3O3S
Molecular Weight453.61 g/mol
Exact Mass453.21
IUPAC Name(3R,5S)-4-[[2-methyl-2-[3-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(C(=O)NC1[C@@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2)c1cccc(OCc2cscn2)c1
InChIInChI=1S/C25H31N3O3S/c1-24(2,18-4-3-5-20(8-18)31-12-19-13-32-14-27-19)23(30)28-21-16-6-15-7-17(21)11-25(9-15,10-16)22(26)29/h3-5,8,13-17,21H,6-7,9-12H2,1-2H3,(H2,26,29)(H,28,30)/t15?,16-,17+,21?,25?
InChIKeyIIWORMSKAHOKFL-GXWBDACFSA-N
XLogP3.80
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,5S)-4-[[2-methyl-2-[3-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxamide with MolForge

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Related Compounds

N-(2-adamantyl)-2-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 24618414
4-[[2-Methyl-2-[3-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxamide
CID 21099755
4-[[2-Methyl-2-[4-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxylic acid
CID 21099758
4-[[1-(Cyanoamino)-2-methyl-2-[3-(1,3-thiazol-4-ylmethoxy)phenyl]propylidene]amino]adamantane-1-carboxamide
CID 49785806
N-[(1S)-1-(1-adamantyl)ethyl]-2-(1,3-thiazol-4-ylmethoxy)benzamide
CID 9119778
N-[(1R)-1-(1-adamantyl)ethyl]-2-(1,3-thiazol-4-ylmethoxy)benzamide
CID 9119779
N-[(2R)-2-phenylpropyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 9457132
N-[(2S)-2-phenylpropyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 9457133
N-[2-(3-methylphenoxy)ethyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 9489205
N-[2-(4-tert-butylphenoxy)ethyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 9490178
N-[(2R)-2-phenylbutyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 9514858
N-[(2S)-2-phenylbutyl]-4-(1,3-thiazol-4-ylmethoxy)benzamide
CID 9514864

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-4-[[2-methyl-2-[3-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of (3R,5S)-4-[[2-methyl-2-[3-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxamide (CID 11633858) is (3R,5S)-4-[[2-methyl-2-[3-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for (3R,5S)-4-[[2-methyl-2-[3-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for (3R,5S)-4-[[2-methyl-2-[3-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxamide is CC(C)(C(=O)NC1[C@@H]2CC3C[C@H]1CC(C(N)=O)(C3)C2)c1cccc(OCc2cscn2)c1.
What is the InChIKey of (3R,5S)-4-[[2-methyl-2-[3-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxamide?
The InChIKey is IIWORMSKAHOKFL-GXWBDACFSA-N. The full InChI is InChI=1S/C25H31N3O3S/c1-24(2,18-4-3-5-20(8-18)31-12-19-13-32-14-27-19)23(30)28-21-16-6-15-7-17(21)11-25(9-15,10-16)22(26)29/h3-5,8,13-17,21H,6-7,9-12H2,1-2H3,(H2,26,29)(H,28,30)/t15?,16-,17+,21?,25?.
What are the key properties of (3R,5S)-4-[[2-methyl-2-[3-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxamide?
(3R,5S)-4-[[2-methyl-2-[3-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxamide has a molecular weight of 453.61 g/mol, XLogP of 3.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-4-[[2-methyl-2-[3-(1,3-thiazol-4-ylmethoxy)phenyl]propanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 11633858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).