(1S,4aS,10aR)-1,4a-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

C24H32N2OS — CID 22838676

IUPAC(1S,4aS,10aR)-1,4a-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESCc1csc(NC(=O)[C@@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@@H]23)n1
InChIInChI=1S/C24H32N2OS/c1-15(2)17-7-9-19-18(13-17)8-10-20-23(19,4)11-6-12-24(20,5)21(27)26-22-25-16(3)14-28-22/h7,9,13-15,20H,6,8,10-12H2,1-5H3,(H,25,26,27)/t20-,23-,24+/m1/s1
InChIKeyUAIBYKNEICCSNQ-HUVFLSCGSA-N
MW396.60 g/mol
LogP6.22
Rot. Bonds3

About (1S,4aS,10aR)-1,4a-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

(1S,4aS,10aR)-1,4a-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (PubChem CID 22838676) has the molecular formula C24H32N2OS and a molecular weight of 396.60 g/mol. Its IUPAC name is (1S,4aS,10aR)-1,4a-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1S,4aS,10aR)-1,4a-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
PubChem CID22838676
Molecular FormulaC24H32N2OS
Molecular Weight396.60 g/mol
Exact Mass396.22
IUPAC Name(1S,4aS,10aR)-1,4a-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESCc1csc(NC(=O)[C@@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@@H]23)n1
InChIInChI=1S/C24H32N2OS/c1-15(2)17-7-9-19-18(13-17)8-10-20-23(19,4)11-6-12-24(20,5)21(27)26-22-25-16(3)14-28-22/h7,9,13-15,20H,6,8,10-12H2,1-5H3,(H,25,26,27)/t20-,23-,24+/m1/s1
InChIKeyUAIBYKNEICCSNQ-HUVFLSCGSA-N
XLogP6.22
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,4aS,10aR)-1,4a-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide with MolForge

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Related Compounds

[(1S,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-piperidin-1-ylmethanone
CID 139072989
1-[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]-N-[[(1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]methanamine
CID 18599438
2-amino-1-methyl-N-(4-methyl-1,3-thiazol-2-yl)cyclopentane-1-carboxamide
CID 82763752
[(1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylazanium
CID 7067282
[(1R,4aR,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine
CID 7067285
1-[[(1R,4aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136811166
N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]propan-2-amine;hydrochloride
CID 53400170
[3-[2-[2-[3-(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl)oxy-2-hydroxypropoxy]ethoxy]ethoxy]-2-hydroxypropyl] 1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 70907661
(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;[(2S)-2-hydroxy-2-phenylethyl]azanium
CID 139190244
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine;hydrobromide
CID 170850302
(1R,4aS,10aR)-4a-methyl-7-propan-2-yl-1-(sulfomethyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 18598684
N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-2-(1-aminobutyl)-1,3-thiazole-4-carboxamide
CID 3751498

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,10aR)-1,4a-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The IUPAC name of (1S,4aS,10aR)-1,4a-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (CID 22838676) is (1S,4aS,10aR)-1,4a-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.
What is the SMILES notation for (1S,4aS,10aR)-1,4a-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1S,4aS,10aR)-1,4a-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is Cc1csc(NC(=O)[C@@]2(C)CCC[C@]3(C)c4ccc(C(C)C)cc4CC[C@@H]23)n1.
What is the InChIKey of (1S,4aS,10aR)-1,4a-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The InChIKey is UAIBYKNEICCSNQ-HUVFLSCGSA-N. The full InChI is InChI=1S/C24H32N2OS/c1-15(2)17-7-9-19-18(13-17)8-10-20-23(19,4)11-6-12-24(20,5)21(27)26-22-25-16(3)14-28-22/h7,9,13-15,20H,6,8,10-12H2,1-5H3,(H,25,26,27)/t20-,23-,24+/m1/s1.
What are the key properties of (1S,4aS,10aR)-1,4a-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
(1S,4aS,10aR)-1,4a-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide has a molecular weight of 396.60 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,10aR)-1,4a-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 22838676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).