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

C28H41N3OS — CID 3751498

IUPACN-[(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
SMILESCCCC(N)c1nc(C(=O)NCC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)cs1
InChIInChI=1S/C28H41N3OS/c1-6-8-22(29)26-31-23(16-33-26)25(32)30-17-27(4)13-7-14-28(5)21-11-9-19(18(2)3)15-20(21)10-12-24(27)28/h9,11,15-16,18,22,24H,6-8,10,12-14,17,29H2,1-5H3,(H,30,32)
InChIKeyQSQULWBYZOCKOA-UHFFFAOYSA-N
MW467.72 g/mol
LogP6.51
Rot. Bonds7

About 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

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 (PubChem CID 3751498) has the molecular formula C28H41N3OS and a molecular weight of 467.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID3751498
Molecular FormulaC28H41N3OS
Molecular Weight467.72 g/mol
Exact Mass467.30
IUPAC NameN-[(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
SMILESCCCC(N)c1nc(C(=O)NCC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)cs1
InChIInChI=1S/C28H41N3OS/c1-6-8-22(29)26-31-23(16-33-26)25(32)30-17-27(4)13-7-14-28(5)21-11-9-19(18(2)3)15-20(21)10-12-24(27)28/h9,11,15-16,18,22,24H,6-8,10,12-14,17,29H2,1-5H3,(H,30,32)
InChIKeyQSQULWBYZOCKOA-UHFFFAOYSA-N
XLogP6.51
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.72
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(N)c1nc(C(=O)NCC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)cs1.
What is the InChIKey of 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?
The InChIKey is QSQULWBYZOCKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N3OS/c1-6-8-22(29)26-31-23(16-33-26)25(32)30-17-27(4)13-7-14-28(5)21-11-9-19(18(2)3)15-20(21)10-12-24(27)28/h9,11,15-16,18,22,24H,6-8,10,12-14,17,29H2,1-5H3,(H,30,32).
What are the key properties of 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?
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 has a molecular weight of 467.72 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3751498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).