1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea

C23H32ClN5O2S — CID 58857994

IUPAC1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea
SMILESC/N=c1\sc(C2CCN(C(=O)[C@H](NC(=O)Nc3ccc(Cl)cc3)C(C)(C)C)CC2)cn1C
InChIInChI=1S/C23H32ClN5O2S/c1-23(2,3)19(27-21(31)26-17-8-6-16(24)7-9-17)20(30)29-12-10-15(11-13-29)18-14-28(5)22(25-4)32-18/h6-9,14-15,19H,10-13H2,1-5H3,(H2,26,27,31)/b25-22-/t19-/m0/s1
InChIKeyNLBBHTACPXUKCN-NWIBBQCFSA-N
MW478.06 g/mol
LogP4.21
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea

1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea (PubChem CID 58857994) has the molecular formula C23H32ClN5O2S and a molecular weight of 478.06 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea
PubChem CID58857994
Molecular FormulaC23H32ClN5O2S
Molecular Weight478.06 g/mol
Exact Mass477.20
IUPAC Name1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea
SMILESC/N=c1\sc(C2CCN(C(=O)[C@H](NC(=O)Nc3ccc(Cl)cc3)C(C)(C)C)CC2)cn1C
InChIInChI=1S/C23H32ClN5O2S/c1-23(2,3)19(27-21(31)26-17-8-6-16(24)7-9-17)20(30)29-12-10-15(11-13-29)18-14-28(5)22(25-4)32-18/h6-9,14-15,19H,10-13H2,1-5H3,(H2,26,27,31)/b25-22-/t19-/m0/s1
InChIKeyNLBBHTACPXUKCN-NWIBBQCFSA-N
XLogP4.21
TPSA78.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.06
LogP ≤ 54.21
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-2-methylimino-1,3-thiazol-5-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea (CID 58857994) is 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(3-methyl-2-methylimino-1,3-thiazol-5-yl)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-2-methylimino-1,3-thiazol-5-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea is C/N=c1\sc(C2CCN(C(=O)[C@H](NC(=O)Nc3ccc(Cl)cc3)C(C)(C)C)CC2)cn1C.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea?
The InChIKey is NLBBHTACPXUKCN-NWIBBQCFSA-N. The full InChI is InChI=1S/C23H32ClN5O2S/c1-23(2,3)19(27-21(31)26-17-8-6-16(24)7-9-17)20(30)29-12-10-15(11-13-29)18-14-28(5)22(25-4)32-18/h6-9,14-15,19H,10-13H2,1-5H3,(H2,26,27,31)/b25-22-/t19-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea?
1-(4-chlorophenyl)-3-[(2R)-3,3-dimethyl-1-[4-(3-methyl-2-methylimino-1,3-thiazol-5-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea has a molecular weight of 478.06 g/mol, XLogP of 4.21, 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-2-methylimino-1,3-thiazol-5-yl)piperidin-1-yl]-1-oxobutan-2-yl]urea is sourced from PubChem (CID 58857994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).