trans-(1R,2R)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide

C25H28N6O4S — CID 118094011

IUPACtrans-(1R,2R)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide
SMILESCc1noc(C)c1-c1cc(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)NCc2nccn2C)c2cccnc2c1
InChIInChI=1S/C25H28N6O4S/c1-15-24(16(2)35-29-15)17-12-21-18(7-5-9-26-21)22(13-17)36(33,34)30-20-8-4-6-19(20)25(32)28-14-23-27-10-11-31(23)3/h5,7,9-13,19-20,30H,4,6,8,14H2,1-3H3,(H,28,32)/t19-,20-/m1/s1
InChIKeyKLIMIIILPWXLJJ-WOJBJXKFSA-N
MW508.60 g/mol
LogP3.00
Rot. Bonds7

About trans-(1R,2R)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide

trans-(1R,2R)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide (PubChem CID 118094011) has the molecular formula C25H28N6O4S and a molecular weight of 508.60 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide
PubChem CID118094011
Molecular FormulaC25H28N6O4S
Molecular Weight508.60 g/mol
Exact Mass508.19
IUPAC Nametrans-(1R,2R)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide
SMILESCc1noc(C)c1-c1cc(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)NCc2nccn2C)c2cccnc2c1
InChIInChI=1S/C25H28N6O4S/c1-15-24(16(2)35-29-15)17-12-21-18(7-5-9-26-21)22(13-17)36(33,34)30-20-8-4-6-19(20)25(32)28-14-23-27-10-11-31(23)3/h5,7,9-13,19-20,30H,4,6,8,14H2,1-3H3,(H,28,32)/t19-,20-/m1/s1
InChIKeyKLIMIIILPWXLJJ-WOJBJXKFSA-N
XLogP3.00
TPSA132.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze trans-(1R,2R)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide (CID 118094011) is trans-(1R,2R)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide is Cc1noc(C)c1-c1cc(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)NCc2nccn2C)c2cccnc2c1.
What is the InChIKey of trans-(1R,2R)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide?
The InChIKey is KLIMIIILPWXLJJ-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H28N6O4S/c1-15-24(16(2)35-29-15)17-12-21-18(7-5-9-26-21)22(13-17)36(33,34)30-20-8-4-6-19(20)25(32)28-14-23-27-10-11-31(23)3/h5,7,9-13,19-20,30H,4,6,8,14H2,1-3H3,(H,28,32)/t19-,20-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide?
trans-(1R,2R)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 118094011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).