tert-butyl 4-[[5-chloro-2-methyl-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate

C23H31ClN4O3S — CID 126744738

IUPACtert-butyl 4-[[5-chloro-2-methyl-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCc1ncc(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)OC(C)(C)C)C(C)C3)c2C)s1
InChIInChI=1S/C23H31ClN4O3S/c1-14-12-27(7-8-28(14)22(30)31-23(4,5)6)13-17-9-18(24)10-19(15(17)2)26-21(29)20-11-25-16(3)32-20/h9-11,14H,7-8,12-13H2,1-6H3,(H,26,29)
InChIKeyBCXQPOAZVWSVCS-UHFFFAOYSA-N
MW479.05 g/mol
LogP5.11
Rot. Bonds4

About tert-butyl 4-[[5-chloro-2-methyl-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[[5-chloro-2-methyl-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 126744738) has the molecular formula C23H31ClN4O3S and a molecular weight of 479.05 g/mol. Its IUPAC name is tert-butyl 4-[[5-chloro-2-methyl-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-chloro-2-methyl-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID126744738
Molecular FormulaC23H31ClN4O3S
Molecular Weight479.05 g/mol
Exact Mass478.18
IUPAC Nametert-butyl 4-[[5-chloro-2-methyl-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
SMILESCc1ncc(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)OC(C)(C)C)C(C)C3)c2C)s1
InChIInChI=1S/C23H31ClN4O3S/c1-14-12-27(7-8-28(14)22(30)31-23(4,5)6)13-17-9-18(24)10-19(15(17)2)26-21(29)20-11-25-16(3)32-20/h9-11,14H,7-8,12-13H2,1-6H3,(H,26,29)
InChIKeyBCXQPOAZVWSVCS-UHFFFAOYSA-N
XLogP5.11
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.05
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-[5-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 57569983
N-[(1R)-1-[5-[5-chloro-2-(methylaminomethyl)phenyl]-1,3-thiazol-2-yl]ethyl]-1-(2-fluorophenyl)-6-oxopyridine-3-carboxamide
CID 167473479
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,3-thiazol-5-yl)-1H-pyridin-3-yl]methyl]benzamide
CID 90252880
5-chloro-3-[[4-(dimethylamino)cyclohexyl]-ethylamino]-2-methyl-N-[[6-methyl-4-oxo-2-(1,3-thiazol-2-yl)-1H-pyridin-3-yl]methyl]benzamide
CID 90252890
Tert-butyl 4-[[5-[(2,4-dichlorophenyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate
CID 118112742
Tert-butyl 4-[[5-[chloro-[(4-chlorophenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]methyl]piperazine-1-carboxylate
CID 118112745
N-[5-chloro-2-methyl-3-[[4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 118550169
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 118550170
tert-butyl (2S)-4-[[5-chloro-2-methyl-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 118550210
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 118550214
N-[5-chloro-2-methyl-3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 118550218
N-[5-chloro-2-methyl-3-[[3-methyl-4-(oxane-2-carbonyl)piperazin-1-yl]methyl]phenyl]-2-methyl-1,3-thiazole-5-carboxamide
CID 126744664

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-chloro-2-methyl-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[5-chloro-2-methyl-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 126744738) is tert-butyl 4-[[5-chloro-2-methyl-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-chloro-2-methyl-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-chloro-2-methyl-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate is Cc1ncc(C(=O)Nc2cc(Cl)cc(CN3CCN(C(=O)OC(C)(C)C)C(C)C3)c2C)s1.
What is the InChIKey of tert-butyl 4-[[5-chloro-2-methyl-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is BCXQPOAZVWSVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O3S/c1-14-12-27(7-8-28(14)22(30)31-23(4,5)6)13-17-9-18(24)10-19(15(17)2)26-21(29)20-11-25-16(3)32-20/h9-11,14H,7-8,12-13H2,1-6H3,(H,26,29).
What are the key properties of tert-butyl 4-[[5-chloro-2-methyl-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[[5-chloro-2-methyl-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 479.05 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-chloro-2-methyl-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 126744738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).