N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide

C30H30N6O4S — CID 3288439

IUPACN-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)C(c1csnn1)N(Cc1cccnc1)C(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H30N6O4S/c37-25(16-36-28(39)22-5-1-2-6-23(22)29(36)40)35(15-18-4-3-7-31-14-18)26(24-17-41-34-33-24)27(38)32-30-11-19-8-20(12-30)10-21(9-19)13-30/h1-7,14,17,19-21,26H,8-13,15-16H2,(H,32,38)
InChIKeyIOVGRSSECRUCMD-UHFFFAOYSA-N
MW570.68 g/mol
LogP3.38
Rot. Bonds8

About N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide

N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide (PubChem CID 3288439) has the molecular formula C30H30N6O4S and a molecular weight of 570.68 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide
PubChem CID3288439
Molecular FormulaC30H30N6O4S
Molecular Weight570.68 g/mol
Exact Mass570.20
IUPAC NameN-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide
SMILESO=C(NC12CC3CC(CC(C3)C1)C2)C(c1csnn1)N(Cc1cccnc1)C(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C30H30N6O4S/c37-25(16-36-28(39)22-5-1-2-6-23(22)29(36)40)35(15-18-4-3-7-31-14-18)26(24-17-41-34-33-24)27(38)32-30-11-19-8-20(12-30)10-21(9-19)13-30/h1-7,14,17,19-21,26H,8-13,15-16H2,(H,32,38)
InChIKeyIOVGRSSECRUCMD-UHFFFAOYSA-N
XLogP3.38
TPSA125.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.68
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(furan-2-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide
CID 4650380
2-(3-oxo-1H-isoindol-2-yl)-N-(4-phenylbutan-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 42796396
2-[cyclopropyl-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(thiadiazol-4-yl)acetamide
CID 4650374
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-phenylacetamide
CID 2722613
N-benzyl-N-butan-2-yl-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 43025130
2-[(pyridin-3-ylmethylamino)methyl]isoindole-1,3-dione
CID 134117824
N-(1-adamantyl)-7-(1,3-dioxoisoindol-2-yl)heptanamide
CID 3848841
N-[(1R)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide
CID 51685902
3-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)propanamide
CID 110360430
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(3-fluorophenyl)acetamide
CID 2722621
2-[benzyl-[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-N-(diethoxyphosphorylmethyl)-2-phenylacetamide
CID 23260314
2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide
CID 43819512

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide?
The IUPAC name of N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide (CID 3288439) is N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide.
What is the SMILES notation for N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide?
The canonical SMILES for N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide is O=C(NC12CC3CC(CC(C3)C1)C2)C(c1csnn1)N(Cc1cccnc1)C(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide?
The InChIKey is IOVGRSSECRUCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O4S/c37-25(16-36-28(39)22-5-1-2-6-23(22)29(36)40)35(15-18-4-3-7-31-14-18)26(24-17-41-34-33-24)27(38)32-30-11-19-8-20(12-30)10-21(9-19)13-30/h1-7,14,17,19-21,26H,8-13,15-16H2,(H,32,38).
What are the key properties of N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide?
N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide has a molecular weight of 570.68 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-(thiadiazol-4-yl)acetamide is sourced from PubChem (CID 3288439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).