N-cyclohexyl-7-[4-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-4H-azepin-2-amine

C27H33FN4S — CID 143376585

IUPACN-cyclohexyl-7-[4-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-4H-azepin-2-amine
SMILESCC1CCN(c2nc(-c3ccccc3F)c(C3=NC(NC4CCCCC4)=CCC=C3)s2)CC1
InChIInChI=1S/C27H33FN4S/c1-19-15-17-32(18-16-19)27-31-25(21-11-5-6-12-22(21)28)26(33-27)23-13-7-8-14-24(30-23)29-20-9-3-2-4-10-20/h5-7,11-14,19-20,29H,2-4,8-10,15-18H2,1H3
InChIKeyOHCGKGREPZRFBV-UHFFFAOYSA-N
MW464.65 g/mol
LogP6.70
Rot. Bonds5

About N-cyclohexyl-7-[4-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-4H-azepin-2-amine

N-cyclohexyl-7-[4-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-4H-azepin-2-amine (PubChem CID 143376585) has the molecular formula C27H33FN4S and a molecular weight of 464.65 g/mol. Its IUPAC name is N-cyclohexyl-7-[4-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-4H-azepin-2-amine.

Molecular Properties

Compound NameN-cyclohexyl-7-[4-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-4H-azepin-2-amine
PubChem CID143376585
Molecular FormulaC27H33FN4S
Molecular Weight464.65 g/mol
Exact Mass464.24
IUPAC NameN-cyclohexyl-7-[4-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-4H-azepin-2-amine
SMILESCC1CCN(c2nc(-c3ccccc3F)c(C3=NC(NC4CCCCC4)=CCC=C3)s2)CC1
InChIInChI=1S/C27H33FN4S/c1-19-15-17-32(18-16-19)27-31-25(21-11-5-6-12-22(21)28)26(33-27)23-13-7-8-14-24(30-23)29-20-9-3-2-4-10-20/h5-7,11-14,19-20,29H,2-4,8-10,15-18H2,1H3
InChIKeyOHCGKGREPZRFBV-UHFFFAOYSA-N
XLogP6.70
TPSA40.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2-fluorophenyl)-5-[2-[[(1S)-1-phenylethyl]amino]-4H-azepin-7-yl]-1,3-thiazol-2-yl]cyclohexan-1-ol
CID 143376402
ethyl 4-[5-[2-(cyclohexylamino)-4H-azepin-7-yl]-4-(3-methylphenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 143376574
6-(2-fluorophenyl)-2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]thiazolo[4,5-c]pyridine
CID 46245061
4-(2-fluorophenyl)-5-(6-methylsulfanyl-1,2-dihydropyridin-2-yl)-2-piperidin-1-yl-1,3-thiazole
CID 143376549
2-[4-(2-fluoroanilino)piperidin-1-yl]-1,3-benzothiazol-5-ol
CID 91133031
N-cyclopentyl-3-ethyl-6-(2-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-amine
CID 70832391
3-(2-fluorophenyl)-5-(4-methylpiperidin-1-yl)-1,2,4-oxadiazole
CID 46342056
4-N-cyclohexyl-6-N-(2-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112869068
N-cyclopentyl-4-[4-(2-fluorophenyl)-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 91454261
N-cyclohexyl-4-(4-methylpiperidin-1-yl)pyrimidin-2-amine
CID 112884924
[2-(4-methylpiperidin-1-yl)-4-phenyl-1,3-thiazol-5-yl]methanamine
CID 62765321
2-(4-methylpiperidin-1-yl)-5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole
CID 15604008

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-7-[4-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-4H-azepin-2-amine?
The IUPAC name of N-cyclohexyl-7-[4-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-4H-azepin-2-amine (CID 143376585) is N-cyclohexyl-7-[4-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-4H-azepin-2-amine.
What is the SMILES notation for N-cyclohexyl-7-[4-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-4H-azepin-2-amine?
The canonical SMILES for N-cyclohexyl-7-[4-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-4H-azepin-2-amine is CC1CCN(c2nc(-c3ccccc3F)c(C3=NC(NC4CCCCC4)=CCC=C3)s2)CC1.
What is the InChIKey of N-cyclohexyl-7-[4-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-4H-azepin-2-amine?
The InChIKey is OHCGKGREPZRFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4S/c1-19-15-17-32(18-16-19)27-31-25(21-11-5-6-12-22(21)28)26(33-27)23-13-7-8-14-24(30-23)29-20-9-3-2-4-10-20/h5-7,11-14,19-20,29H,2-4,8-10,15-18H2,1H3.
What are the key properties of N-cyclohexyl-7-[4-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-4H-azepin-2-amine?
N-cyclohexyl-7-[4-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-4H-azepin-2-amine has a molecular weight of 464.65 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-7-[4-(2-fluorophenyl)-2-(4-methylpiperidin-1-yl)-1,3-thiazol-5-yl]-4H-azepin-2-amine is sourced from PubChem (CID 143376585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).