[5,5-dimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]-3-[(3-pyridin-3-ylpyrazol-1-yl)methyl]octan-4-yl] carbamate

C25H32N6O4S — CID 87987838

IUPAC[5,5-dimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]-3-[(3-pyridin-3-ylpyrazol-1-yl)methyl]octan-4-yl] carbamate
SMILESCCCC(C)(C)C(OC(N)=O)(C(=O)C(=O)Nc1nccs1)C(CC)Cn1ccc(-c2cccnc2)n1
InChIInChI=1S/C25H32N6O4S/c1-5-10-24(3,4)25(35-22(26)34,20(32)21(33)29-23-28-12-14-36-23)18(6-2)16-31-13-9-19(30-31)17-8-7-11-27-15-17/h7-9,11-15,18H,5-6,10,16H2,1-4H3,(H2,26,34)(H,28,29,33)
InChIKeyHUOFDTDWPLTZGF-UHFFFAOYSA-N
MW512.64 g/mol
LogP4.30
Rot. Bonds12

About [5,5-dimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]-3-[(3-pyridin-3-ylpyrazol-1-yl)methyl]octan-4-yl] carbamate

[5,5-dimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]-3-[(3-pyridin-3-ylpyrazol-1-yl)methyl]octan-4-yl] carbamate (PubChem CID 87987838) has the molecular formula C25H32N6O4S and a molecular weight of 512.64 g/mol. Its IUPAC name is [5,5-dimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]-3-[(3-pyridin-3-ylpyrazol-1-yl)methyl]octan-4-yl] carbamate.

Molecular Properties

Compound Name[5,5-dimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]-3-[(3-pyridin-3-ylpyrazol-1-yl)methyl]octan-4-yl] carbamate
PubChem CID87987838
Molecular FormulaC25H32N6O4S
Molecular Weight512.64 g/mol
Exact Mass512.22
IUPAC Name[5,5-dimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]-3-[(3-pyridin-3-ylpyrazol-1-yl)methyl]octan-4-yl] carbamate
SMILESCCCC(C)(C)C(OC(N)=O)(C(=O)C(=O)Nc1nccs1)C(CC)Cn1ccc(-c2cccnc2)n1
InChIInChI=1S/C25H32N6O4S/c1-5-10-24(3,4)25(35-22(26)34,20(32)21(33)29-23-28-12-14-36-23)18(6-2)16-31-13-9-19(30-31)17-8-7-11-27-15-17/h7-9,11-15,18H,5-6,10,16H2,1-4H3,(H2,26,34)(H,28,29,33)
InChIKeyHUOFDTDWPLTZGF-UHFFFAOYSA-N
XLogP4.30
TPSA142.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 121100867
[(3S)-4,4-dimethyl-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]-[(2S)-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]carbamic acid
CID 87987663
(2S)-2-[[4-(2-methylpropyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)butanamide
CID 39819198
[(2S)-3,3-dimethyl-1-(5-pyridin-3-yl-3,4-dihydropyrazol-2-yl)butan-2-yl] N-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamate
CID 142212352
[(2S)-3,3-dimethyl-1-[3-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]butan-2-yl]-[(3S)-1,2-dioxo-1-(1,3-thiazol-2-ylamino)heptan-3-yl]carbamic acid
CID 87987661
2-[[4-(4-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 66522050
2-(1-phenyltetrazol-5-yl)sulfanyl-N-(1,3-thiazol-2-yl)butanamide
CID 2952050
[3,3-dimethyl-1-(3-pyridin-3-ylpyrazol-1-yl)butan-2-yl]-[(3S)-2-oxo-1-(pyridin-2-ylsulfonylamino)heptan-3-yl]carbamic acid
CID 91128508
(2S)-1,1,1-trifluoro-3-[3-(3-pyridin-3-ylphenyl)pyrazol-1-yl]propan-2-ol
CID 28738019
2-[(4-prop-2-enyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 6469495
2-[3-(1-ethylpyrazol-3-yl)phenyl]-1,3-thiazole
CID 29150984
(2R,3R)-3-methyl-2-phenyl-N-(1,3-thiazol-2-yl)pentanamide
CID 8762760

Frequently Asked Questions

What is the IUPAC name of [5,5-dimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]-3-[(3-pyridin-3-ylpyrazol-1-yl)methyl]octan-4-yl] carbamate?
The IUPAC name of [5,5-dimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]-3-[(3-pyridin-3-ylpyrazol-1-yl)methyl]octan-4-yl] carbamate (CID 87987838) is [5,5-dimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]-3-[(3-pyridin-3-ylpyrazol-1-yl)methyl]octan-4-yl] carbamate.
What is the SMILES notation for [5,5-dimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]-3-[(3-pyridin-3-ylpyrazol-1-yl)methyl]octan-4-yl] carbamate?
The canonical SMILES for [5,5-dimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]-3-[(3-pyridin-3-ylpyrazol-1-yl)methyl]octan-4-yl] carbamate is CCCC(C)(C)C(OC(N)=O)(C(=O)C(=O)Nc1nccs1)C(CC)Cn1ccc(-c2cccnc2)n1.
What is the InChIKey of [5,5-dimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]-3-[(3-pyridin-3-ylpyrazol-1-yl)methyl]octan-4-yl] carbamate?
The InChIKey is HUOFDTDWPLTZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O4S/c1-5-10-24(3,4)25(35-22(26)34,20(32)21(33)29-23-28-12-14-36-23)18(6-2)16-31-13-9-19(30-31)17-8-7-11-27-15-17/h7-9,11-15,18H,5-6,10,16H2,1-4H3,(H2,26,34)(H,28,29,33).
What are the key properties of [5,5-dimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]-3-[(3-pyridin-3-ylpyrazol-1-yl)methyl]octan-4-yl] carbamate?
[5,5-dimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]-3-[(3-pyridin-3-ylpyrazol-1-yl)methyl]octan-4-yl] carbamate has a molecular weight of 512.64 g/mol, XLogP of 4.30, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-dimethyl-4-[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]-3-[(3-pyridin-3-ylpyrazol-1-yl)methyl]octan-4-yl] carbamate is sourced from PubChem (CID 87987838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).