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

C23H31ClN4O3S — CID 118550210

IUPACtert-butyl (2S)-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@@H](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)/t14-/m0/s1
InChIKeyBCXQPOAZVWSVCS-AWEZNQCLSA-N
MW479.05 g/mol
LogP5.11
Rot. Bonds4

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

tert-butyl (2S)-4-[[5-chloro-2-methyl-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 118550210) has the molecular formula C23H31ClN4O3S and a molecular weight of 479.05 g/mol. Its IUPAC name is tert-butyl (2S)-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 (2S)-4-[[5-chloro-2-methyl-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate
PubChem CID118550210
Molecular FormulaC23H31ClN4O3S
Molecular Weight479.05 g/mol
Exact Mass478.18
IUPAC Nametert-butyl (2S)-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@@H](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)/t14-/m0/s1
InChIKeyBCXQPOAZVWSVCS-AWEZNQCLSA-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-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 (2S)-4-[[5-chloro-2-methyl-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate (CID 118550210) is tert-butyl (2S)-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 (2S)-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 (2S)-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@@H](C)C3)c2C)s1.
What is the InChIKey of tert-butyl (2S)-4-[[5-chloro-2-methyl-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is BCXQPOAZVWSVCS-AWEZNQCLSA-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)/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[[5-chloro-2-methyl-3-[(2-methyl-1,3-thiazole-5-carbonyl)amino]phenyl]methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-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 (2S)-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 118550210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).