methyl 2-amino-2-[4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]acetate

C29H34FN5O3S — CID 87274556

IUPACmethyl 2-amino-2-[4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]acetate
SMILESCOC(=O)C(N)c1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)c(N3CCN(C4CCCCC4)CC3)s2)cc1
InChIInChI=1S/C29H34FN5O3S/c1-38-28(37)24(31)19-7-9-21(10-8-19)26(36)33-29-32-25(20-11-13-22(30)14-12-20)27(39-29)35-17-15-34(16-18-35)23-5-3-2-4-6-23/h7-14,23-24H,2-6,15-18,31H2,1H3,(H,32,33,36)
InChIKeyCCJGLFSMBHCRFC-UHFFFAOYSA-N
MW551.69 g/mol
LogP4.83
Rot. Bonds7

About methyl 2-amino-2-[4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]acetate

methyl 2-amino-2-[4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]acetate (PubChem CID 87274556) has the molecular formula C29H34FN5O3S and a molecular weight of 551.69 g/mol. Its IUPAC name is methyl 2-amino-2-[4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-amino-2-[4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]acetate
PubChem CID87274556
Molecular FormulaC29H34FN5O3S
Molecular Weight551.69 g/mol
Exact Mass551.24
IUPAC Namemethyl 2-amino-2-[4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]acetate
SMILESCOC(=O)C(N)c1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)c(N3CCN(C4CCCCC4)CC3)s2)cc1
InChIInChI=1S/C29H34FN5O3S/c1-38-28(37)24(31)19-7-9-21(10-8-19)26(36)33-29-32-25(20-11-13-22(30)14-12-20)27(39-29)35-17-15-34(16-18-35)23-5-3-2-4-6-23/h7-14,23-24H,2-6,15-18,31H2,1H3,(H,32,33,36)
InChIKeyCCJGLFSMBHCRFC-UHFFFAOYSA-N
XLogP4.83
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.69
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[amino(methylsulfonyl)methyl]-N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide;hydrochloride
CID 87274264
N-[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 175236985
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-4-propan-2-ylbenzamide
CID 1406576
3-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-4-(1-hydroxypropan-2-yloxy)benzamide
CID 87274095
1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]piperidine-4-carboxamide
CID 23030664
5-chloro-N-[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]-6-oxo-1H-pyridine-3-carboxamide;hydrochloride
CID 23030657
4-fluoro-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 880470
1-[2-chloro-4-[[4-(4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]phenyl]piperidine-4-carboxylic acid
CID 23030665
2-[[2-[(2-cyclohexylacetyl)amino]-2-methylpropanoyl]amino]-N-[4-(4-fluorophenyl)-5-morpholin-4-yl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 44612446
4-[4-[[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]carbamoyl]phenoxy]benzamide
CID 56549045
4-fluoro-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzamide
CID 2304857
1-[5-[[4-(5-bromo-4-chlorothiophen-2-yl)-5-(4-cyclohexylpiperazin-1-yl)-1,3-thiazol-2-yl]carbamoyl]-3-chloro-2-pyridinyl]piperidine-4-carboxylic acid;hydrochloride
CID 175675191

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-[4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]acetate?
The IUPAC name of methyl 2-amino-2-[4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]acetate (CID 87274556) is methyl 2-amino-2-[4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]acetate.
What is the SMILES notation for methyl 2-amino-2-[4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]acetate?
The canonical SMILES for methyl 2-amino-2-[4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]acetate is COC(=O)C(N)c1ccc(C(=O)Nc2nc(-c3ccc(F)cc3)c(N3CCN(C4CCCCC4)CC3)s2)cc1.
What is the InChIKey of methyl 2-amino-2-[4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]acetate?
The InChIKey is CCJGLFSMBHCRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O3S/c1-38-28(37)24(31)19-7-9-21(10-8-19)26(36)33-29-32-25(20-11-13-22(30)14-12-20)27(39-29)35-17-15-34(16-18-35)23-5-3-2-4-6-23/h7-14,23-24H,2-6,15-18,31H2,1H3,(H,32,33,36).
What are the key properties of methyl 2-amino-2-[4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]acetate?
methyl 2-amino-2-[4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]acetate has a molecular weight of 551.69 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-[4-[[5-(4-cyclohexylpiperazin-1-yl)-4-(4-fluorophenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]acetate is sourced from PubChem (CID 87274556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).