N-[(E)-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

C16H23N3OS — CID 9463762

IUPACN-[(E)-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
SMILESCc1nc(CC(=O)N/N=C2\CC[C@H]3CCCC[C@H]3C2)cs1
InChIInChI=1S/C16H23N3OS/c1-11-17-15(10-21-11)9-16(20)19-18-14-7-6-12-4-2-3-5-13(12)8-14/h10,12-13H,2-9H2,1H3,(H,19,20)/b18-14+/t12-,13+/m1/s1
InChIKeyCZXPZARCCLLTLH-DTBJURTMSA-N
MW305.45 g/mol
LogP3.46
Rot. Bonds3

About N-[(E)-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

N-[(E)-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide (PubChem CID 9463762) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is N-[(E)-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
PubChem CID9463762
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC NameN-[(E)-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
SMILESCc1nc(CC(=O)N/N=C2\CC[C@H]3CCCC[C@H]3C2)cs1
InChIInChI=1S/C16H23N3OS/c1-11-17-15(10-21-11)9-16(20)19-18-14-7-6-12-4-2-3-5-13(12)8-14/h10,12-13H,2-9H2,1H3,(H,19,20)/b18-14+/t12-,13+/m1/s1
InChIKeyCZXPZARCCLLTLH-DTBJURTMSA-N
XLogP3.46
TPSA54.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9029908
N-[[4-(2-methylbutan-2-yl)cyclohexylidene]amino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9463828
2-(2-methyl-1,3-thiazol-4-yl)-N-[(E)-[(5R)-3,3,5-trimethylcyclohexylidene]amino]acetamide
CID 9463824
N-[[(2R,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9463859
N-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 4040678
N-[(Z)-[(1S,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9463997
N-(2-hydroxycycloheptyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 113394918
1-cyclooctyl-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 80602505
3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 63041849
N-(4-hydroxycyclohexyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 43389129
N-[(6-fluoro-2,3-dihydrothiochromen-4-ylidene)amino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 4856859
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 116586079

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?
The IUPAC name of N-[(E)-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide (CID 9463762) is N-[(E)-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide.
What is the SMILES notation for N-[(E)-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?
The canonical SMILES for N-[(E)-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide is Cc1nc(CC(=O)N/N=C2\CC[C@H]3CCCC[C@H]3C2)cs1.
What is the InChIKey of N-[(E)-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?
The InChIKey is CZXPZARCCLLTLH-DTBJURTMSA-N. The full InChI is InChI=1S/C16H23N3OS/c1-11-17-15(10-21-11)9-16(20)19-18-14-7-6-12-4-2-3-5-13(12)8-14/h10,12-13H,2-9H2,1H3,(H,19,20)/b18-14+/t12-,13+/m1/s1.
What are the key properties of N-[(E)-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide?
N-[(E)-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide has a molecular weight of 305.45 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-ylidene]amino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide is sourced from PubChem (CID 9463762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).