1-(4-chlorophenyl)-3-[(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfinyl-1-oxobutan-2-yl]urea

C24H31ClN6O4S — CID 58858026

IUPAC1-(4-chlorophenyl)-3-[(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfinyl-1-oxobutan-2-yl]urea
SMILESCc1ncc2n1C(=O)N(C1CCN(C(=O)[C@H](NC(=O)Nc3ccc(Cl)cc3)C(C)(C)S(C)=O)CC1)C2
InChIInChI=1S/C24H31ClN6O4S/c1-15-26-13-19-14-30(23(34)31(15)19)18-9-11-29(12-10-18)21(32)20(24(2,3)36(4)35)28-22(33)27-17-7-5-16(25)6-8-17/h5-8,13,18,20H,9-12,14H2,1-4H3,(H2,27,28,33)/t20-,36?/m0/s1
InChIKeyAAKLDZISYOVXSH-PIPNLDLUSA-N
MW535.07 g/mol
LogP2.97
Rot. Bonds6

About 1-(4-chlorophenyl)-3-[(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfinyl-1-oxobutan-2-yl]urea

1-(4-chlorophenyl)-3-[(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfinyl-1-oxobutan-2-yl]urea (PubChem CID 58858026) has the molecular formula C24H31ClN6O4S and a molecular weight of 535.07 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfinyl-1-oxobutan-2-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfinyl-1-oxobutan-2-yl]urea
PubChem CID58858026
Molecular FormulaC24H31ClN6O4S
Molecular Weight535.07 g/mol
Exact Mass534.18
IUPAC Name1-(4-chlorophenyl)-3-[(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfinyl-1-oxobutan-2-yl]urea
SMILESCc1ncc2n1C(=O)N(C1CCN(C(=O)[C@H](NC(=O)Nc3ccc(Cl)cc3)C(C)(C)S(C)=O)CC1)C2
InChIInChI=1S/C24H31ClN6O4S/c1-15-26-13-19-14-30(23(34)31(15)19)18-9-11-29(12-10-18)21(32)20(24(2,3)36(4)35)28-22(33)27-17-7-5-16(25)6-8-17/h5-8,13,18,20H,9-12,14H2,1-4H3,(H2,27,28,33)/t20-,36?/m0/s1
InChIKeyAAKLDZISYOVXSH-PIPNLDLUSA-N
XLogP2.97
TPSA116.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.07
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfinyl-1-oxobutan-2-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfinyl-1-oxobutan-2-yl]urea (CID 58858026) is 1-(4-chlorophenyl)-3-[(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfinyl-1-oxobutan-2-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfinyl-1-oxobutan-2-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfinyl-1-oxobutan-2-yl]urea is Cc1ncc2n1C(=O)N(C1CCN(C(=O)[C@H](NC(=O)Nc3ccc(Cl)cc3)C(C)(C)S(C)=O)CC1)C2.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfinyl-1-oxobutan-2-yl]urea?
The InChIKey is AAKLDZISYOVXSH-PIPNLDLUSA-N. The full InChI is InChI=1S/C24H31ClN6O4S/c1-15-26-13-19-14-30(23(34)31(15)19)18-9-11-29(12-10-18)21(32)20(24(2,3)36(4)35)28-22(33)27-17-7-5-16(25)6-8-17/h5-8,13,18,20H,9-12,14H2,1-4H3,(H2,27,28,33)/t20-,36?/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfinyl-1-oxobutan-2-yl]urea?
1-(4-chlorophenyl)-3-[(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfinyl-1-oxobutan-2-yl]urea has a molecular weight of 535.07 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(2S)-3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-methylsulfinyl-1-oxobutan-2-yl]urea is sourced from PubChem (CID 58858026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).