1-(4-chlorophenyl)-3-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]urea

C25H27ClN6O3S — CID 58857964

IUPAC1-(4-chlorophenyl)-3-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]urea
SMILESCc1ncc2n1C(=O)N(C1CCN(C(=O)[C@@H](Cc3cccs3)NC(=O)Nc3ccc(Cl)cc3)CC1)C2
InChIInChI=1S/C25H27ClN6O3S/c1-16-27-14-20-15-31(25(35)32(16)20)19-8-10-30(11-9-19)23(33)22(13-21-3-2-12-36-21)29-24(34)28-18-6-4-17(26)5-7-18/h2-7,12,14,19,22H,8-11,13,15H2,1H3,(H2,28,29,34)/t22-/m1/s1
InChIKeyDJOPGRXREHNTGX-JOCHJYFZSA-N
MW527.05 g/mol
LogP4.11
Rot. Bonds6

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

1-(4-chlorophenyl)-3-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]urea (PubChem CID 58857964) has the molecular formula C25H27ClN6O3S and a molecular weight of 527.05 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]urea
PubChem CID58857964
Molecular FormulaC25H27ClN6O3S
Molecular Weight527.05 g/mol
Exact Mass526.16
IUPAC Name1-(4-chlorophenyl)-3-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]urea
SMILESCc1ncc2n1C(=O)N(C1CCN(C(=O)[C@@H](Cc3cccs3)NC(=O)Nc3ccc(Cl)cc3)CC1)C2
InChIInChI=1S/C25H27ClN6O3S/c1-16-27-14-20-15-31(25(35)32(16)20)19-8-10-30(11-9-19)23(33)22(13-21-3-2-12-36-21)29-24(34)28-18-6-4-17(26)5-7-18/h2-7,12,14,19,22H,8-11,13,15H2,1H3,(H2,28,29,34)/t22-/m1/s1
InChIKeyDJOPGRXREHNTGX-JOCHJYFZSA-N
XLogP4.11
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.05
LogP ≤ 54.11
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-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]urea (CID 58857964) is 1-(4-chlorophenyl)-3-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]urea is Cc1ncc2n1C(=O)N(C1CCN(C(=O)[C@@H](Cc3cccs3)NC(=O)Nc3ccc(Cl)cc3)CC1)C2.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]urea?
The InChIKey is DJOPGRXREHNTGX-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27ClN6O3S/c1-16-27-14-20-15-31(25(35)32(16)20)19-8-10-30(11-9-19)23(33)22(13-21-3-2-12-36-21)29-24(34)28-18-6-4-17(26)5-7-18/h2-7,12,14,19,22H,8-11,13,15H2,1H3,(H2,28,29,34)/t22-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]urea?
1-(4-chlorophenyl)-3-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]urea has a molecular weight of 527.05 g/mol, XLogP of 4.11, 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-[(2R)-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxo-3-thiophen-2-ylpropan-2-yl]urea is sourced from PubChem (CID 58857964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).