4-[(4-cycloheptylpiperazin-1-yl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine

C29H46N4OS — CID 58791843

IUPAC4-[(4-cycloheptylpiperazin-1-yl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1ccc(Nc2nc(CN3CCN(C4CCCCCC4)CC3)cs2)cc1
InChIInChI=1S/C29H46N4OS/c1-2-3-4-5-8-11-22-34-28-16-14-25(15-17-28)30-29-31-26(24-35-29)23-32-18-20-33(21-19-32)27-12-9-6-7-10-13-27/h14-17,24,27H,2-13,18-23H2,1H3,(H,30,31)
InChIKeyLQUAXNHUYVILRS-UHFFFAOYSA-N
MW498.78 g/mol
LogP7.47
Rot. Bonds13

About 4-[(4-cycloheptylpiperazin-1-yl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine

4-[(4-cycloheptylpiperazin-1-yl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine (PubChem CID 58791843) has the molecular formula C29H46N4OS and a molecular weight of 498.78 g/mol. Its IUPAC name is 4-[(4-cycloheptylpiperazin-1-yl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[(4-cycloheptylpiperazin-1-yl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine
PubChem CID58791843
Molecular FormulaC29H46N4OS
Molecular Weight498.78 g/mol
Exact Mass498.34
IUPAC Name4-[(4-cycloheptylpiperazin-1-yl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine
SMILESCCCCCCCCOc1ccc(Nc2nc(CN3CCN(C4CCCCCC4)CC3)cs2)cc1
InChIInChI=1S/C29H46N4OS/c1-2-3-4-5-8-11-22-34-28-16-14-25(15-17-28)30-29-31-26(24-35-29)23-32-18-20-33(21-19-32)27-12-9-6-7-10-13-27/h14-17,24,27H,2-13,18-23H2,1H3,(H,30,31)
InChIKeyLQUAXNHUYVILRS-UHFFFAOYSA-N
XLogP7.47
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.78
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[[2-(4-octoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylate
CID 58791824
4-butoxy-N-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]benzamide
CID 30183318
1-[[2-[4-pentoxy-3-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 58791317
1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-ol
CID 58791597
4-[(3,4-difluorophenyl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine;ethane
CID 143328801
4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-(3-fluoro-4-pentoxyphenyl)-1,3-thiazol-2-amine
CID 58791980
1-[[2-(3-fluoro-4-pentoxyanilino)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 58792009
2-(4-butoxyanilino)-1,3-thiazole-4-carboxylic acid
CID 82030619
azane;N-(4-hexoxyphenyl)-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine;molecular hydrogen;hydrochloride
CID 158226737
(1R,8aR)-1-cyclohexyl-2-[(4-hexoxyphenyl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 124824271
[4-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)butoxy]phenyl]-tributylstannane
CID 22252300
4-decoxy-N-(4-decoxyphenyl)aniline
CID 19796048

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cycloheptylpiperazin-1-yl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[(4-cycloheptylpiperazin-1-yl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine (CID 58791843) is 4-[(4-cycloheptylpiperazin-1-yl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[(4-cycloheptylpiperazin-1-yl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[(4-cycloheptylpiperazin-1-yl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine is CCCCCCCCOc1ccc(Nc2nc(CN3CCN(C4CCCCCC4)CC3)cs2)cc1.
What is the InChIKey of 4-[(4-cycloheptylpiperazin-1-yl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine?
The InChIKey is LQUAXNHUYVILRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4OS/c1-2-3-4-5-8-11-22-34-28-16-14-25(15-17-28)30-29-31-26(24-35-29)23-32-18-20-33(21-19-32)27-12-9-6-7-10-13-27/h14-17,24,27H,2-13,18-23H2,1H3,(H,30,31).
What are the key properties of 4-[(4-cycloheptylpiperazin-1-yl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine?
4-[(4-cycloheptylpiperazin-1-yl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine has a molecular weight of 498.78 g/mol, XLogP of 7.47, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cycloheptylpiperazin-1-yl)methyl]-N-(4-octoxyphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 58791843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).