1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(3-methyl-1,3-thiazol-2-ylidene)amino]piperidin-1-yl]-1-oxobutan-2-yl]urea

C22H30ClN5O2S — CID 58857961

IUPAC1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(3-methyl-1,3-thiazol-2-ylidene)amino]piperidin-1-yl]-1-oxobutan-2-yl]urea
SMILESCn1ccs/c1=N\C1CCN(C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C)CC1
InChIInChI=1S/C22H30ClN5O2S/c1-22(2,3)18(26-20(30)24-16-7-5-15(23)6-8-16)19(29)28-11-9-17(10-12-28)25-21-27(4)13-14-31-21/h5-8,13-14,17-18H,9-12H2,1-4H3,(H2,24,26,30)/b25-21-/t18-/m0/s1
InChIKeyUWNZEZPUZUKYEN-IIPXAIGGSA-N
MW464.04 g/mol
LogP3.87
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(3-methyl-1,3-thiazol-2-ylidene)amino]piperidin-1-yl]-1-oxobutan-2-yl]urea

1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(3-methyl-1,3-thiazol-2-ylidene)amino]piperidin-1-yl]-1-oxobutan-2-yl]urea (PubChem CID 58857961) has the molecular formula C22H30ClN5O2S and a molecular weight of 464.04 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(3-methyl-1,3-thiazol-2-ylidene)amino]piperidin-1-yl]-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(3-methyl-1,3-thiazol-2-ylidene)amino]piperidin-1-yl]-1-oxobutan-2-yl]urea
PubChem CID58857961
Molecular FormulaC22H30ClN5O2S
Molecular Weight464.04 g/mol
Exact Mass463.18
IUPAC Name1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(3-methyl-1,3-thiazol-2-ylidene)amino]piperidin-1-yl]-1-oxobutan-2-yl]urea
SMILESCn1ccs/c1=N\C1CCN(C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C)CC1
InChIInChI=1S/C22H30ClN5O2S/c1-22(2,3)18(26-20(30)24-16-7-5-15(23)6-8-16)19(29)28-11-9-17(10-12-28)25-21-27(4)13-14-31-21/h5-8,13-14,17-18H,9-12H2,1-4H3,(H2,24,26,30)/b25-21-/t18-/m0/s1
InChIKeyUWNZEZPUZUKYEN-IIPXAIGGSA-N
XLogP3.87
TPSA78.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.04
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(3-methyl-1,3-thiazol-2-ylidene)amino]piperidin-1-yl]-1-oxobutan-2-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(3-methyl-1,3-thiazol-2-ylidene)amino]piperidin-1-yl]-1-oxobutan-2-yl]urea (CID 58857961) is 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(3-methyl-1,3-thiazol-2-ylidene)amino]piperidin-1-yl]-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(3-methyl-1,3-thiazol-2-ylidene)amino]piperidin-1-yl]-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(3-methyl-1,3-thiazol-2-ylidene)amino]piperidin-1-yl]-1-oxobutan-2-yl]urea is Cn1ccs/c1=N\C1CCN(C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(3-methyl-1,3-thiazol-2-ylidene)amino]piperidin-1-yl]-1-oxobutan-2-yl]urea?
The InChIKey is UWNZEZPUZUKYEN-IIPXAIGGSA-N. The full InChI is InChI=1S/C22H30ClN5O2S/c1-22(2,3)18(26-20(30)24-16-7-5-15(23)6-8-16)19(29)28-11-9-17(10-12-28)25-21-27(4)13-14-31-21/h5-8,13-14,17-18H,9-12H2,1-4H3,(H2,24,26,30)/b25-21-/t18-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(3-methyl-1,3-thiazol-2-ylidene)amino]piperidin-1-yl]-1-oxobutan-2-yl]urea?
1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(3-methyl-1,3-thiazol-2-ylidene)amino]piperidin-1-yl]-1-oxobutan-2-yl]urea has a molecular weight of 464.04 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-[(3-methyl-1,3-thiazol-2-ylidene)amino]piperidin-1-yl]-1-oxobutan-2-yl]urea is sourced from PubChem (CID 58857961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).