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

C22H30ClN5O2S — CID 58857980

IUPAC1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
SMILES[H]/N=c1\sccn1CC1CCN(C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C)CC1
InChIInChI=1S/C22H30ClN5O2S/c1-22(2,3)18(26-21(30)25-17-6-4-16(23)5-7-17)19(29)27-10-8-15(9-11-27)14-28-12-13-31-20(28)24/h4-7,12-13,15,18,24H,8-11,14H2,1-3H3,(H2,25,26,30)/b24-20-/t18-/m0/s1
InChIKeyIKADPADRXNOOOE-FCFMXISVSA-N
MW464.04 g/mol
LogP4.16
Rot. Bonds5

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

1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea (PubChem CID 58857980) has the molecular formula C22H30ClN5O2S and a molecular weight of 464.04 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
PubChem CID58857980
Molecular FormulaC22H30ClN5O2S
Molecular Weight464.04 g/mol
Exact Mass463.18
IUPAC Name1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea
SMILES[H]/N=c1\sccn1CC1CCN(C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C)CC1
InChIInChI=1S/C22H30ClN5O2S/c1-22(2,3)18(26-21(30)25-17-6-4-16(23)5-7-17)19(29)27-10-8-15(9-11-27)14-28-12-13-31-20(28)24/h4-7,12-13,15,18,24H,8-11,14H2,1-3H3,(H2,25,26,30)/b24-20-/t18-/m0/s1
InChIKeyIKADPADRXNOOOE-FCFMXISVSA-N
XLogP4.16
TPSA90.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.04
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea (CID 58857980) is 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea is [H]/N=c1\sccn1CC1CCN(C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)C(C)(C)C)CC1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?
The InChIKey is IKADPADRXNOOOE-FCFMXISVSA-N. The full InChI is InChI=1S/C22H30ClN5O2S/c1-22(2,3)18(26-21(30)25-17-6-4-16(23)5-7-17)19(29)27-10-8-15(9-11-27)14-28-12-13-31-20(28)24/h4-7,12-13,15,18,24H,8-11,14H2,1-3H3,(H2,25,26,30)/b24-20-/t18-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea?
1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea has a molecular weight of 464.04 g/mol, XLogP of 4.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(2R)-1-[4-[(2-imino-1,3-thiazol-3-yl)methyl]piperidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 58857980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).