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

C22H27N5O4S — CID 118094080

IUPACtrans-(1R,2R)-N-(2-aminoethyl)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]cyclopentane-1-carboxamide
SMILESCc1noc(C)c1-c1cc(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)NCCN)c2cccnc2c1
InChIInChI=1S/C22H27N5O4S/c1-13-21(14(2)31-26-13)15-11-19-16(6-4-9-24-19)20(12-15)32(29,30)27-18-7-3-5-17(18)22(28)25-10-8-23/h4,6,9,11-12,17-18,27H,3,5,7-8,10,23H2,1-2H3,(H,25,28)/t17-,18-/m1/s1
InChIKeyBSYRGUYAVSSQKG-QZTJIDSGSA-N
MW457.56 g/mol
LogP2.03
Rot. Bonds7

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

trans-(1R,2R)-N-(2-aminoethyl)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]cyclopentane-1-carboxamide (PubChem CID 118094080) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is trans-(1R,2R)-N-(2-aminoethyl)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-(2-aminoethyl)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]cyclopentane-1-carboxamide
PubChem CID118094080
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Nametrans-(1R,2R)-N-(2-aminoethyl)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]cyclopentane-1-carboxamide
SMILESCc1noc(C)c1-c1cc(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)NCCN)c2cccnc2c1
InChIInChI=1S/C22H27N5O4S/c1-13-21(14(2)31-26-13)15-11-19-16(6-4-9-24-19)20(12-15)32(29,30)27-18-7-3-5-17(18)22(28)25-10-8-23/h4,6,9,11-12,17-18,27H,3,5,7-8,10,23H2,1-2H3,(H,25,28)/t17-,18-/m1/s1
InChIKeyBSYRGUYAVSSQKG-QZTJIDSGSA-N
XLogP2.03
TPSA140.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-(2-aminoethyl)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-(2-aminoethyl)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]cyclopentane-1-carboxamide (CID 118094080) is trans-(1R,2R)-N-(2-aminoethyl)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-(2-aminoethyl)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-(2-aminoethyl)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]cyclopentane-1-carboxamide is Cc1noc(C)c1-c1cc(S(=O)(=O)N[C@@H]2CCC[C@H]2C(=O)NCCN)c2cccnc2c1.
What is the InChIKey of trans-(1R,2R)-N-(2-aminoethyl)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]cyclopentane-1-carboxamide?
The InChIKey is BSYRGUYAVSSQKG-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-13-21(14(2)31-26-13)15-11-19-16(6-4-9-24-19)20(12-15)32(29,30)27-18-7-3-5-17(18)22(28)25-10-8-23/h4,6,9,11-12,17-18,27H,3,5,7-8,10,23H2,1-2H3,(H,25,28)/t17-,18-/m1/s1.
What are the key properties of trans-(1R,2R)-N-(2-aminoethyl)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]cyclopentane-1-carboxamide?
trans-(1R,2R)-N-(2-aminoethyl)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]cyclopentane-1-carboxamide has a molecular weight of 457.56 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-(2-aminoethyl)-2-[[7-(3,5-dimethyl-1,2-oxazol-4-yl)quinolin-5-yl]sulfonylamino]cyclopentane-1-carboxamide is sourced from PubChem (CID 118094080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).