N-[3-[[(2R)-6-chloro-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-cyclobutyl-1,3-oxazole-5-carboxamide

C22H24ClN3O4 — CID 174169695

IUPACN-[3-[[(2R)-6-chloro-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-cyclobutyl-1,3-oxazole-5-carboxamide
SMILESC=C(CCNC(=O)c1cnc(C2CCC2)o1)NC(=O)[C@H]1CCc2cc(Cl)ccc2O1
InChIInChI=1S/C22H24ClN3O4/c1-13(9-10-24-20(27)19-12-25-22(30-19)14-3-2-4-14)26-21(28)18-7-5-15-11-16(23)6-8-17(15)29-18/h6,8,11-12,14,18H,1-5,7,9-10H2,(H,24,27)(H,26,28)/t18-/m1/s1
InChIKeyDVNOMGOEOARMSL-GOSISDBHSA-N
MW429.90 g/mol
LogP3.74
Rot. Bonds7

About N-[3-[[(2R)-6-chloro-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-cyclobutyl-1,3-oxazole-5-carboxamide

N-[3-[[(2R)-6-chloro-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-cyclobutyl-1,3-oxazole-5-carboxamide (PubChem CID 174169695) has the molecular formula C22H24ClN3O4 and a molecular weight of 429.90 g/mol. Its IUPAC name is N-[3-[[(2R)-6-chloro-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-cyclobutyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2R)-6-chloro-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-cyclobutyl-1,3-oxazole-5-carboxamide
PubChem CID174169695
Molecular FormulaC22H24ClN3O4
Molecular Weight429.90 g/mol
Exact Mass429.15
IUPAC NameN-[3-[[(2R)-6-chloro-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-cyclobutyl-1,3-oxazole-5-carboxamide
SMILESC=C(CCNC(=O)c1cnc(C2CCC2)o1)NC(=O)[C@H]1CCc2cc(Cl)ccc2O1
InChIInChI=1S/C22H24ClN3O4/c1-13(9-10-24-20(27)19-12-25-22(30-19)14-3-2-4-14)26-21(28)18-7-5-15-11-16(23)6-8-17(15)29-18/h6,8,11-12,14,18H,1-5,7,9-10H2,(H,24,27)(H,26,28)/t18-/m1/s1
InChIKeyDVNOMGOEOARMSL-GOSISDBHSA-N
XLogP3.74
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.90
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2R)-6-chloro-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-cyclobutyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[3-[[(2R)-6-chloro-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-cyclobutyl-1,3-oxazole-5-carboxamide (CID 174169695) is N-[3-[[(2R)-6-chloro-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-cyclobutyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[3-[[(2R)-6-chloro-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-cyclobutyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[3-[[(2R)-6-chloro-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-cyclobutyl-1,3-oxazole-5-carboxamide is C=C(CCNC(=O)c1cnc(C2CCC2)o1)NC(=O)[C@H]1CCc2cc(Cl)ccc2O1.
What is the InChIKey of N-[3-[[(2R)-6-chloro-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-cyclobutyl-1,3-oxazole-5-carboxamide?
The InChIKey is DVNOMGOEOARMSL-GOSISDBHSA-N. The full InChI is InChI=1S/C22H24ClN3O4/c1-13(9-10-24-20(27)19-12-25-22(30-19)14-3-2-4-14)26-21(28)18-7-5-15-11-16(23)6-8-17(15)29-18/h6,8,11-12,14,18H,1-5,7,9-10H2,(H,24,27)(H,26,28)/t18-/m1/s1.
What are the key properties of N-[3-[[(2R)-6-chloro-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-cyclobutyl-1,3-oxazole-5-carboxamide?
N-[3-[[(2R)-6-chloro-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-cyclobutyl-1,3-oxazole-5-carboxamide has a molecular weight of 429.90 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2R)-6-chloro-3,4-dihydro-2H-chromene-2-carbonyl]amino]but-3-enyl]-2-cyclobutyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 174169695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).